4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid

C14H18N2O4 — CID 89041039

IUPAC4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
SMILESO=CN[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H18N2O4/c17-10-16-12(9-11-5-2-1-3-6-11)14(20)15-8-4-7-13(18)19/h1-3,5-6,10,12H,4,7-9H2,(H,15,20)(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyIHMLNIKHMVWFOI-LBPRGKRZSA-N
MW278.31 g/mol
LogP0.32
Rot. Bonds9

About 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid

4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 89041039) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
PubChem CID89041039
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
SMILESO=CN[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H18N2O4/c17-10-16-12(9-11-5-2-1-3-6-11)14(20)15-8-4-7-13(18)19/h1-3,5-6,10,12H,4,7-9H2,(H,15,20)(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyIHMLNIKHMVWFOI-LBPRGKRZSA-N
XLogP0.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide
CID 143157406
N-[(2S)-3-oxo-1-phenylheptan-2-yl]formamide
CID 89181328
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540
2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid
CID 22901011
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
methyl 2-formamido-3-phenylpropanoate
CID 595529
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 3075205
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid (CID 89041039) is 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid is O=CN[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is IHMLNIKHMVWFOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-10-16-12(9-11-5-2-1-3-6-11)14(20)15-8-4-7-13(18)19/h1-3,5-6,10,12H,4,7-9H2,(H,15,20)(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid?
4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 89041039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).