5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C13H15NO5 — CID 18711702

IUPAC5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO5/c15-8-11(6-7-12(16)17)14-13(18)19-9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,14,18)(H,16,17)
InChIKeyXBDMCLJREVFHHB-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.35
Rot. Bonds7

About 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 18711702) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID18711702
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO5/c15-8-11(6-7-12(16)17)14-13(18)19-9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,14,18)(H,16,17)
InChIKeyXBDMCLJREVFHHB-UHFFFAOYSA-N
XLogP1.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid
CID 174089107
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
CID 54196079
(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid
CID 70048195
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 18711702) is 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is O=CC(CCC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is XBDMCLJREVFHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-8-11(6-7-12(16)17)14-13(18)19-9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,14,18)(H,16,17).
What are the key properties of 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 18711702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).