(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid

C14H19NO3 — CID 95537487

IUPAC(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
SMILESCCC(=O)N(Cc1ccccc1)C[C@H](C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-13(16)15(9-11(2)14(17)18)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyYJZHWAHHDUWLBR-NSHDSACASA-N
MW249.31 g/mol
LogP2.15
Rot. Bonds6

About (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid

(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid (PubChem CID 95537487) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
PubChem CID95537487
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
SMILESCCC(=O)N(Cc1ccccc1)C[C@H](C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-13(16)15(9-11(2)14(17)18)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyYJZHWAHHDUWLBR-NSHDSACASA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
CID 82323322
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323325
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
2-methyl-3-[propanoyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82323327
2-methyl-3-[(2-phenylacetyl)-propylamino]propanoic acid
CID 82325138
3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 75428850
3-[(2-methoxyacetyl)-[(4-methoxyphenyl)methyl]amino]-2-methylpropanoic acid
CID 82325734
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
N-benzyl-N-butylpropanamide
CID 12502571

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid (CID 95537487) is (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid is CCC(=O)N(Cc1ccccc1)C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid?
The InChIKey is YJZHWAHHDUWLBR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-13(16)15(9-11(2)14(17)18)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid?
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 95537487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).