sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride

C28H30N3NaO4 — CID 173251558

IUPACsodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
SMILESO=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](C(=O)O)N1Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C28H29N3O4.Na.H/c32-26(29-17-16-20-10-4-1-5-11-20)23(18-21-12-6-2-7-13-21)30-27(33)24-25(28(34)35)31(24)19-22-14-8-3-9-15-22;;/h1-15,23-25H,16-19H2,(H,29,32)(H,30,33)(H,34,35);;/q;+1;-1/t23-,24-,25-,31?;;/m0../s1
InChIKeyGYLTXYWEFRXRBV-UMMHZWQQSA-N
MW495.56 g/mol
LogP-0.47
Rot. Bonds11

About sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride

sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride (PubChem CID 173251558) has the molecular formula C28H30N3NaO4 and a molecular weight of 495.56 g/mol. Its IUPAC name is sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
PubChem CID173251558
Molecular FormulaC28H30N3NaO4
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Namesodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
SMILESO=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](C(=O)O)N1Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C28H29N3O4.Na.H/c32-26(29-17-16-20-10-4-1-5-11-20)23(18-21-12-6-2-7-13-21)30-27(33)24-25(28(34)35)31(24)19-22-14-8-3-9-15-22;;/h1-15,23-25H,16-19H2,(H,29,32)(H,30,33)(H,34,35);;/q;+1;-1/t23-,24-,25-,31?;;/m0../s1
InChIKeyGYLTXYWEFRXRBV-UMMHZWQQSA-N
XLogP-0.47
TPSA98.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
CID 173251612
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
CID 173297527
CID 173297527
(2S)-2-acetamido-N-[2-(4-tert-butylphenyl)ethyl]-3-phenylpropanamide
CID 167860964
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
3-phenyl-N-(2-phenylethyl)-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 42702046
3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
The IUPAC name of sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride (CID 173251558) is sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride is O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](C(=O)O)N1Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
The InChIKey is GYLTXYWEFRXRBV-UMMHZWQQSA-N. The full InChI is InChI=1S/C28H29N3O4.Na.H/c32-26(29-17-16-20-10-4-1-5-11-20)23(18-21-12-6-2-7-13-21)30-27(33)24-25(28(34)35)31(24)19-22-14-8-3-9-15-22;;/h1-15,23-25H,16-19H2,(H,29,32)(H,30,33)(H,34,35);;/q;+1;-1/t23-,24-,25-,31?;;/m0../s1.
What are the key properties of sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride has a molecular weight of 495.56 g/mol, XLogP of -0.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride is sourced from PubChem (CID 173251558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).