3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid

C17H15ClN2O5 — CID 4915880

IUPAC3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H15ClN2O5/c18-14-7-6-12(20(24)25)9-13(14)15(10-17(22)23)19-16(21)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,21)(H,22,23)
InChIKeyLMCIJGFPFDTQFA-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.12
Rot. Bonds7

About 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid

3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 4915880) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
PubChem CID4915880
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H15ClN2O5/c18-14-7-6-12(20(24)25)9-13(14)15(10-17(22)23)19-16(21)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,21)(H,22,23)
InChIKeyLMCIJGFPFDTQFA-UHFFFAOYSA-N
XLogP3.12
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid
CID 7319511
(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate
CID 7320592
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
CID 42554627
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40881761
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-(2-chloro-4-nitrophenyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 71917431

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid (CID 4915880) is 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is LMCIJGFPFDTQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-14-7-6-12(20(24)25)9-13(14)15(10-17(22)23)19-16(21)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,21)(H,22,23).
What are the key properties of 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 362.77 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 4915880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).