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

C20H21N3O6 — CID 2380601

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-14-11-16(7-8-17(14)23(27)28)20(26)22-12-19(25)29-13-18(24)21-10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyHQWWKIKOAYBFTA-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.54
Rot. Bonds9

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

[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 2380601) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID2380601
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-14-11-16(7-8-17(14)23(27)28)20(26)22-12-19(25)29-13-18(24)21-10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyHQWWKIKOAYBFTA-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
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'}

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Related Compounds

(S)-Ethyl 2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
SB 328437
CID 10474776
(3-Methyl-4-nitrophenyl)(morpholin-4-yl)methanone
CID 777806
3-methyl-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 803386
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid ethyl ester
CID 9800669
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid isopropyl ester
CID 44281791
N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
CID 70682601
[18F]Mfnbmb
CID 44236873
N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 790942
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 1612523

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 2380601) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)OCC(=O)NCCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is HQWWKIKOAYBFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-14-11-16(7-8-17(14)23(27)28)20(26)22-12-19(25)29-13-18(24)21-10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,21,24)(H,22,26).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 399.40 g/mol, XLogP of 1.54, 9 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] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2380601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).