[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate

C20H21N3O6 — CID 7843451

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@H](CNC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O6/c1-14(15-6-3-2-4-7-15)11-21-18(24)13-29-19(25)12-22-20(26)16-8-5-9-17(10-16)23(27)28/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,26)/t14-/m1/s1
InChIKeyUTZPAVVURWLUAW-CQSZACIVSA-N
MW399.40 g/mol
LogP1.79
Rot. Bonds9

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 7843451) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID7843451
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@H](CNC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O6/c1-14(15-6-3-2-4-7-15)11-21-18(24)13-29-19(25)12-22-20(26)16-8-5-9-17(10-16)23(27)28/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,26)/t14-/m1/s1
InChIKeyUTZPAVVURWLUAW-CQSZACIVSA-N
XLogP1.79
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.79
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-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate 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-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55397971
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270039
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573479
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 7843451) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate is C[C@H](CNC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is UTZPAVVURWLUAW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-14(15-6-3-2-4-7-15)11-21-18(24)13-29-19(25)12-22-20(26)16-8-5-9-17(10-16)23(27)28/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,26)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 399.40 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7843451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).