3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid

C15H20N2O5 — CID 14127068

IUPAC3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(CC(=O)NO)Cc1ccccc1
InChIInChI=1S/C15H20N2O5/c1-10(7-14(19)20)16-15(21)12(9-13(18)17-22)8-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyUKHIXBAHBRUVMS-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.72
Rot. Bonds8

About 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid

3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 14127068) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid
PubChem CID14127068
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(CC(=O)NO)Cc1ccccc1
InChIInChI=1S/C15H20N2O5/c1-10(7-14(19)20)16-15(21)12(9-13(18)17-22)8-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyUKHIXBAHBRUVMS-UHFFFAOYSA-N
XLogP0.72
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.72
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

N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
(2R,3S)-2-Allyl-N*1*-hydroxy-3-isobutyl-N*4*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-succinamide
CID 9908389
3-Carboxymethyl-6-benzyl-2,5-diketopiperazine
CID 119494
L-Phenylalanyl-L-leucine
CID 76808
Phe-Val
CID 7359122
N-Phenylacetylaspartic acid
CID 562665
Azumamide E
CID 16095101
Phe-Asp
CID 6992643
(2S,5S)-3,6-Dioxo-5-(phenylmethyl)-2-piperazineacetic acid
CID 111054
Mmp inhibitor III
CID 4219
N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-L-Leucyl-L-Phenylalaninamide
CID 5496920

Frequently Asked Questions

What is the IUPAC name of 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid (CID 14127068) is 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)C(CC(=O)NO)Cc1ccccc1.
What is the InChIKey of 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is UKHIXBAHBRUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-10(7-14(19)20)16-15(21)12(9-13(18)17-22)8-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid?
3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 14127068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).