2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid

C16H21NO5 — CID 22461952

IUPAC2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H21NO5/c1-10(2)8-13(16(21)22)17-14(18)12(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyREOCNKZXONOGGX-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.55
Rot. Bonds8

About 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid

2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid (PubChem CID 22461952) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid
PubChem CID22461952
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H21NO5/c1-10(2)8-13(16(21)22)17-14(18)12(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyREOCNKZXONOGGX-UHFFFAOYSA-N
XLogP1.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid (CID 22461952) is 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is REOCNKZXONOGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(2)8-13(16(21)22)17-14(18)12(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxy-3-phenylpropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 22461952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).