4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid

C21H24N2O5 — CID 141007109

IUPAC4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNCCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-19(14-22-12-11-16-7-3-1-4-8-16)18(13-20(25)26)23-21(27)28-15-17-9-5-2-6-10-17/h1-10,18,22H,11-15H2,(H,23,27)(H,25,26)
InChIKeyKXQURFCVBRQPGL-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.16
Rot. Bonds11

About 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid

4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 141007109) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID141007109
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNCCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-19(14-22-12-11-16-7-3-1-4-8-16)18(13-20(25)26)23-21(27)28-15-17-9-5-2-6-10-17/h1-10,18,22H,11-15H2,(H,23,27)(H,25,26)
InChIKeyKXQURFCVBRQPGL-UHFFFAOYSA-N
XLogP2.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 141007109) is 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNCCc1ccccc1.
What is the InChIKey of 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is KXQURFCVBRQPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-19(14-22-12-11-16-7-3-1-4-8-16)18(13-20(25)26)23-21(27)28-15-17-9-5-2-6-10-17/h1-10,18,22H,11-15H2,(H,23,27)(H,25,26).
What are the key properties of 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid?
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 141007109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).