2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid

C14H18N2O5 — CID 88710430

IUPAC2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCc1ccccc1)N(O)C=O)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-10(14(19)20)15-13(18)12(16(21)9-17)8-7-11-5-3-2-4-6-11/h2-6,9-10,12,21H,7-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyFJGGLBFXMITISU-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.42
Rot. Bonds8

About 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid

2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid (PubChem CID 88710430) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid
PubChem CID88710430
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCc1ccccc1)N(O)C=O)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-10(14(19)20)15-13(18)12(16(21)9-17)8-7-11-5-3-2-4-6-11/h2-6,9-10,12,21H,7-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyFJGGLBFXMITISU-UHFFFAOYSA-N
XLogP0.42
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 165152539
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
(2S)-2-(methylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 143330073
(2R)-2-[2-[benzyl(methyl)amino]propanoylamino]propanoic acid
CID 119369701
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
CID 85472665
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)butanamide
CID 85472914
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid (CID 88710430) is 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid is CC(NC(=O)C(CCc1ccccc1)N(O)C=O)C(=O)O.
What is the InChIKey of 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid?
The InChIKey is FJGGLBFXMITISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10(14(19)20)15-13(18)12(16(21)9-17)8-7-11-5-3-2-4-6-11/h2-6,9-10,12,21H,7-8H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid?
2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 88710430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).