(3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid

C21H24N2O5 — CID 14127086

IUPAC(3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-19(23-28)13-17(11-15-7-3-1-4-8-15)21(27)22-18(14-20(25)26)12-16-9-5-2-6-10-16/h1-10,17-18,28H,11-14H2,(H,22,27)(H,23,24)(H,25,26)/t17-,18+/m1/s1
InChIKeyVBZAORRCTGPSQY-MSOLQXFVSA-N
MW384.43 g/mol
LogP1.94
Rot. Bonds10

About (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid (PubChem CID 14127086) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid
PubChem CID14127086
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-19(23-28)13-17(11-15-7-3-1-4-8-15)21(27)22-18(14-20(25)26)12-16-9-5-2-6-10-16/h1-10,17-18,28H,11-14H2,(H,22,27)(H,23,24)(H,25,26)/t17-,18+/m1/s1
InChIKeyVBZAORRCTGPSQY-MSOLQXFVSA-N
XLogP1.94
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nateglinide
CID 5311309
Sacubitril
CID 9811834
Sacubitrilat
CID 10430040
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
Phenylacetyl-L-phenylalanine
CID 47579
L-Aspartyl-L-phenylalanine
CID 93078
ent-Nateglinide
CID 60026
(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid
CID 70695253
2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic Acid
CID 4314943

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid (CID 14127086) is (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid is O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1.
What is the InChIKey of (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is VBZAORRCTGPSQY-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-19(23-28)13-17(11-15-7-3-1-4-8-15)21(27)22-18(14-20(25)26)12-16-9-5-2-6-10-16/h1-10,17-18,28H,11-14H2,(H,22,27)(H,23,24)(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 384.43 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 14127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).