3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid

C13H16N2O5 — CID 14134580

IUPAC3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@H](CC(=O)NO)Cc1ccccc1
InChIInChI=1S/C13H16N2O5/c16-11(8-13(18)19)14-10(7-12(17)15-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyMHGFNVGMPJLBGK-JTQLQIEISA-N
MW280.28 g/mol
LogP0.08
Rot. Bonds7

About 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid

3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 14134580) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid
PubChem CID14134580
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@H](CC(=O)NO)Cc1ccccc1
InChIInChI=1S/C13H16N2O5/c16-11(8-13(18)19)14-10(7-12(17)15-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyMHGFNVGMPJLBGK-JTQLQIEISA-N
XLogP0.08
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid with MolForge

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Related Compounds

N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
Azumamide E
CID 16095101
Phe-Asp
CID 6992643
(2-Hydroxycarbamoyl-3-phenyl-propionylamino)-acetic acid
CID 13178368
(2S)-2-[[(2S)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid
CID 70695253
Phe-Ser
CID 193508
N1-hydroxy-2-isobutyl-N3-phenethylmalonamide
CID 16114635
3-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-butyric acid
CID 14127068
(3S)-3-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 14127086
3-[[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid
CID 14134579
(2-Hydroxyaminomethyl-3-phenyl-propionylamino)-acetic acid
CID 20142127
(2S)-2-[[(2S)-2-(carboxymethylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 9839064

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid (CID 14134580) is 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N[C@H](CC(=O)NO)Cc1ccccc1.
What is the InChIKey of 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is MHGFNVGMPJLBGK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5/c16-11(8-13(18)19)14-10(7-12(17)15-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid?
3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 14134580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).