(2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid

C16H22N2O4 — CID 10335303

IUPAC(2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyZHKQDDSZZVFWOF-STQMWFEESA-N
MW306.36 g/mol
LogP0.74
Rot. Bonds8

About (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 10335303) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID10335303
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyZHKQDDSZZVFWOF-STQMWFEESA-N
XLogP0.74
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid (CID 10335303) is (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZHKQDDSZZVFWOF-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-amino-2-oxo-4-phenylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10335303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).