2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid

C15H19ClN4O6 — CID 122120587

IUPAC2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)C(=O)O
InChIInChI=1S/C15H19ClN4O6/c1-9(15(23)24)19(6-5-17-10(2)21)8-14(22)18-12-4-3-11(16)7-13(12)20(25)26/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,18,22)(H,23,24)
InChIKeyNPZOFYJMNAYRGA-UHFFFAOYSA-N
MW386.79 g/mol
LogP1.10
Rot. Bonds9

About 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 122120587) has the molecular formula C15H19ClN4O6 and a molecular weight of 386.79 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID122120587
Molecular FormulaC15H19ClN4O6
Molecular Weight386.79 g/mol
Exact Mass386.10
IUPAC Name2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)C(=O)O
InChIInChI=1S/C15H19ClN4O6/c1-9(15(23)24)19(6-5-17-10(2)21)8-14(22)18-12-4-3-11(16)7-13(12)20(25)26/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,18,22)(H,23,24)
InChIKeyNPZOFYJMNAYRGA-UHFFFAOYSA-N
XLogP1.10
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 51.10
H-Bond Donors ≤ 53
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

N-(4-chloro-2-nitrophenyl)-2-[2-hydroxypropyl(propan-2-yl)amino]acetamide
CID 111108098
2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid
CID 122120519
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
N-(4-chloro-2-nitrophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898566
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120592
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
N-(4-chloro-2-nitrophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251343
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913604

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid (CID 122120587) is 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid is CC(=O)NCCN(CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is NPZOFYJMNAYRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O6/c1-9(15(23)24)19(6-5-17-10(2)21)8-14(22)18-12-4-3-11(16)7-13(12)20(25)26/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,18,22)(H,23,24).
What are the key properties of 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 386.79 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).