5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C22H24N2O7 — CID 54012511

IUPAC5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCN(OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C22H24N2O7/c1-24(20(26)12-16-8-4-2-5-9-16)31-15-19(25)18(13-21(27)28)23-22(29)30-14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,23,29)(H,27,28)
InChIKeyKTINDHDTYTVTNG-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.96
Rot. Bonds11

About 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 54012511) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID54012511
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCN(OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C22H24N2O7/c1-24(20(26)12-16-8-4-2-5-9-16)31-15-19(25)18(13-21(27)28)23-22(29)30-14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,23,29)(H,27,28)
InChIKeyKTINDHDTYTVTNG-UHFFFAOYSA-N
XLogP1.96
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 141007109
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54381028
5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54217667
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
4-oxo-5-(2-oxopyrrolidin-1-yl)oxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 15435123

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 54012511) is 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is CN(OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1)C(=O)Cc1ccccc1.
What is the InChIKey of 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is KTINDHDTYTVTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-24(20(26)12-16-8-4-2-5-9-16)31-15-19(25)18(13-21(27)28)23-22(29)30-14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 428.44 g/mol, XLogP of 1.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54012511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).