[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate

C20H21N3O6 — CID 29200938

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-18(21-12-10-15-4-2-1-3-5-15)14-29-19(25)11-13-22-20(26)16-6-8-17(9-7-16)23(27)28/h1-9H,10-14H2,(H,21,24)(H,22,26)
InChIKeyHKYVXLCAEHTBGO-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.62
Rot. Bonds10

About [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate

[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 29200938) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID29200938
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-18(21-12-10-15-4-2-1-3-5-15)14-29-19(25)11-13-22-20(26)16-6-8-17(9-7-16)23(27)28/h1-9H,10-14H2,(H,21,24)(H,22,26)
InChIKeyHKYVXLCAEHTBGO-UHFFFAOYSA-N
XLogP1.62
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate 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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 35987408
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4843435
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 2394479
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 9482968

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 29200938) is [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate is O=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is HKYVXLCAEHTBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-18(21-12-10-15-4-2-1-3-5-15)14-29-19(25)11-13-22-20(26)16-6-8-17(9-7-16)23(27)28/h1-9H,10-14H2,(H,21,24)(H,22,26).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 399.40 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 29200938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).