4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid

C15H22N2O3 — CID 114929069

IUPAC4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(N)CCc1ccccc1)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(9-14(18)19)10-17-15(20)13(16)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyFQUIRCJBBBEHQR-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.17
Rot. Bonds8

About 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid

4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid (PubChem CID 114929069) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
PubChem CID114929069
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(N)CCc1ccccc1)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(9-14(18)19)10-17-15(20)13(16)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyFQUIRCJBBBEHQR-UHFFFAOYSA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
(2S)-2-amino-4-phenyl-N-(2,3,3-trimethylbutyl)butanamide
CID 104984745
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
CID 107835779
4-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 81073197
(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
CID 106161296
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
3-[(2-amino-4-phenylbutanoyl)amino]hexanoic acid
CID 114929257
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
CID 104984718
(2S)-2-amino-N-[(2R)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]-4-phenylbutanamide
CID 87102990

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid (CID 114929069) is 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid is CC(CNC(=O)C(N)CCc1ccccc1)CC(=O)O.
What is the InChIKey of 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid?
The InChIKey is FQUIRCJBBBEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(9-14(18)19)10-17-15(20)13(16)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid?
4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 114929069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).