Fmoc-L-citrulline

C21H23N3O5CAS 133174-15-9397.43 g/mol

Open in Covalent MOL file
OONHHNONH2OHO
CarbamateCarboxylic acidUrea

Properties

Molecular formula
C21H23N3O5
Molar mass
397.43 g/mol
Exact mass
397.1638 Da
logP
2.43Crippen estimate
Polar surface area
130.8 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
133174-15-9
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCCNC(=O)N)C(=O)O
InChIKey
NBMSMZSRTIOFOK-SFHVURJKSA-N
InChI
InChI=1S/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/t18-/m0/s1

Weigh it out

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

Work with Fmoc-L-citrulline

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fmoc-D-cit-oh200344-33-8Enantiomer

Similar compounds

Fmoc-lys(fmoc)-oh78081-87-578 % similar Fmoc-lys(ac)-OH159766-56-074 % similar Fmoc-orn(Z)-oh138775-07-273 % similar Fmoc-D-arg-oh130752-32-872 % similar Fmoc-L-arginine91000-69-072 % similar Fmoc-D-orn(boc)-oh118476-89-472 % similar Fmoc-lys-oh105047-45-871 % similar Fmoc-homoarg-oh776277-76-071 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Strychnine nitrate66-32-0 Abexinostat783355-60-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook