Gc376

C21H30N3NaO8SCAS 1416992-39-6507.53 g/mol

Open in Covalent MOL file
ONHNHOHOSOOO−NHOONa+
AlcoholAmideCarbamateLactamSulfonic acid

Properties

Molecular formula
C21H30N3NaO8S
Molar mass
507.53 g/mol
Exact mass
507.1651 Da
logP
-2.79Crippen estimate
Polar surface area
174.0 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
11
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1416992-39-6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-])NC(=O)OCC2=CC=CC=C2.[Na+]
InChIKey
BSPJDKCMFIPBAW-JPBGFCRCSA-M
InChI
InChI=1S/C21H31N3O8S.Na/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25;/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31);/q;+1/p-1/t15?,16-,17-,20?;/m0./s1

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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