sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride

C21H23ClN3NaO4 — CID 173251612

IUPACsodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
SMILESO=C(NCCc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H22ClN3O4.Na.H/c22-15-8-6-13(7-9-15)10-11-23-19(26)16(12-14-4-2-1-3-5-14)24-20(27)17-18(25-17)21(28)29;;/h1-9,16-18,25H,10-12H2,(H,23,26)(H,24,27)(H,28,29);;/q;+1;-1/t16-,17-,18-;;/m0../s1
InChIKeyRALUMZYEOYPSMO-ZUIPZQNBSA-N
MW439.88 g/mol
LogP-1.73
Rot. Bonds9

About sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride

sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride (PubChem CID 173251612) has the molecular formula C21H23ClN3NaO4 and a molecular weight of 439.88 g/mol. Its IUPAC name is sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
PubChem CID173251612
Molecular FormulaC21H23ClN3NaO4
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC Namesodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
SMILESO=C(NCCc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H22ClN3O4.Na.H/c22-15-8-6-13(7-9-15)10-11-23-19(26)16(12-14-4-2-1-3-5-14)24-20(27)17-18(25-17)21(28)29;;/h1-9,16-18,25H,10-12H2,(H,23,26)(H,24,27)(H,28,29);;/q;+1;-1/t16-,17-,18-;;/m0../s1
InChIKeyRALUMZYEOYPSMO-ZUIPZQNBSA-N
XLogP-1.73
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
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
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
(2S)-2-acetamido-N-[2-(4-tert-butylphenyl)ethyl]-3-phenylpropanamide
CID 167860964
(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 139741237
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
CID 86921350
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
The IUPAC name of sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride (CID 173251612) is sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride is O=C(NCCc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
The InChIKey is RALUMZYEOYPSMO-ZUIPZQNBSA-N. The full InChI is InChI=1S/C21H22ClN3O4.Na.H/c22-15-8-6-13(7-9-15)10-11-23-19(26)16(12-14-4-2-1-3-5-14)24-20(27)17-18(25-17)21(28)29;;/h1-9,16-18,25H,10-12H2,(H,23,26)(H,24,27)(H,28,29);;/q;+1;-1/t16-,17-,18-;;/m0../s1.
What are the key properties of sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride?
sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride has a molecular weight of 439.88 g/mol, XLogP of -1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride is sourced from PubChem (CID 173251612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).