2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid

C17H23NO5 — CID 12773716

IUPAC2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO5/c1-11(2)8-14(17(22)23)18-16(21)13(10-15(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyNCSSMGXILSGJBE-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.94
Rot. Bonds9

About 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid

2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid (PubChem CID 12773716) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid
PubChem CID12773716
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO5/c1-11(2)8-14(17(22)23)18-16(21)13(10-15(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyNCSSMGXILSGJBE-UHFFFAOYSA-N
XLogP1.94
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid (CID 12773716) is 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is NCSSMGXILSGJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(2)8-14(17(22)23)18-16(21)13(10-15(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid?
2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid has a molecular weight of 321.37 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 12773716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).