N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide

C13H18N2O4 — CID 91417454

IUPACN-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC(CO)C(=O)NO
InChIInChI=1S/C13H18N2O4/c16-9-11(13(18)15-19)14-12(17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,16,19H,4,7-9H2,(H,14,17)(H,15,18)
InChIKeyXLGKCQZZTRVTSA-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.01
Rot. Bonds7

About N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide

N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 91417454) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID91417454
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC(CO)C(=O)NO
InChIInChI=1S/C13H18N2O4/c16-9-11(13(18)15-19)14-12(17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,16,19H,4,7-9H2,(H,14,17)(H,15,18)
InChIKeyXLGKCQZZTRVTSA-UHFFFAOYSA-N
XLogP-0.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
N-(2,6-dimethyl-3-oxoheptan-4-yl)-4-phenylbutanamide
CID 169190270
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
N-[(1R)-2-hydroxy-1-phenylethyl]-5-phenylpentanamide
CID 59924200
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid
CID 11684473
N-(1,3-dihydroxypropan-2-yl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide
CID 121366566
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6723013

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide (CID 91417454) is N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NC(CO)C(=O)NO.
What is the InChIKey of N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is XLGKCQZZTRVTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-9-11(13(18)15-19)14-12(17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,16,19H,4,7-9H2,(H,14,17)(H,15,18).
What are the key properties of N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 266.30 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 91417454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).