chempirical

1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride (1:1), (5S)-

C24H31ClN2O4CAS 201004-29-7446.97 g/mol

Open in Covalent MOL file
N+NO−OOOHHCl
Carboxylic acidQuaternary ammonium

Properties

Molecular formula
C24H31ClN2O4
Molar mass
446.97 g/mol
Exact mass
446.1972 Da
logP
3.28Crippen estimate
Polar surface area
82.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
9
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
201004-29-7
SMILES
C[N+](C)(C)CCCC[C@H](N=C([O-])OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl
InChIKey
XUJRNPVABVHOAJ-FTBISJDPSA-N
InChI
InChI=1S/C24H30N2O4.ClH/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29);1H/t22-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride, (S)-
  • 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride, (5S)-

Work with 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride (1:1), (5S)-

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

D-Fmoc-methionine112883-40-652 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-methionine71989-28-152 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-methyl-L-norleucine180414-94-252 % similar (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclohexanepropanoic acid144701-25-751 % similar Fmoc-lys(boc)-oh71989-26-951 % similar N-α-Fluorenylmethoxycarbonyl-N-δ-tert-butoxycarbonyl-L-ornithine109425-55-049 % similar 5-Methyl hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate145038-50-249 % similar (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]cyclobutanepropanoic acid478183-62-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook