(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid

C21H24N2O5 — CID 165152538

IUPAC(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid
SMILESO=CN(O)C[C@@H](Cc1ccccc1)C(=O)NC[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c24-15-23(28)14-19(12-17-9-5-2-6-10-17)20(25)22-13-18(21(26)27)11-16-7-3-1-4-8-16/h1-10,15,18-19,28H,11-14H2,(H,22,25)(H,26,27)/t18-,19+/m0/s1
InChIKeyVEZKXDABYHSWDE-RBUKOAKNSA-N
MW384.43 g/mol
LogP1.75
Rot. Bonds11

About (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid

(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid (PubChem CID 165152538) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid
PubChem CID165152538
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid
SMILESO=CN(O)C[C@@H](Cc1ccccc1)C(=O)NC[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c24-15-23(28)14-19(12-17-9-5-2-6-10-17)20(25)22-13-18(21(26)27)11-16-7-3-1-4-8-16/h1-10,15,18-19,28H,11-14H2,(H,22,25)(H,26,27)/t18-,19+/m0/s1
InChIKeyVEZKXDABYHSWDE-RBUKOAKNSA-N
XLogP1.75
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54496020
2-benzyl-3-[formyl(hydroxy)amino]propanamide
CID 87592529
2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid
CID 22673435
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
(2R)-2-benzyl-3-(2-hydroxypropylamino)propanoic acid
CID 143364500
2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid
CID 142000336
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid (CID 165152538) is (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid is O=CN(O)C[C@@H](Cc1ccccc1)C(=O)NC[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid?
The InChIKey is VEZKXDABYHSWDE-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-15-23(28)14-19(12-17-9-5-2-6-10-17)20(25)22-13-18(21(26)27)11-16-7-3-1-4-8-16/h1-10,15,18-19,28H,11-14H2,(H,22,25)(H,26,27)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid?
(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 1.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 165152538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).