3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid

C11H12ClN3O5 — CID 70067988

IUPAC3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
SMILESNCC(=O)NC(CC(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O5/c12-7-2-1-6(3-9(7)15(19)20)8(4-11(17)18)14-10(16)5-13/h1-3,8H,4-5,13H2,(H,14,16)(H,17,18)
InChIKeyGDLCZFCYSKLZOD-UHFFFAOYSA-N
MW301.69 g/mol
LogP0.84
Rot. Bonds6

About 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid

3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid (PubChem CID 70067988) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
PubChem CID70067988
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC Name3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
SMILESNCC(=O)NC(CC(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O5/c12-7-2-1-6(3-9(7)15(19)20)8(4-11(17)18)14-10(16)5-13/h1-3,8H,4-5,13H2,(H,14,16)(H,17,18)
InChIKeyGDLCZFCYSKLZOD-UHFFFAOYSA-N
XLogP0.84
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 3985638
3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
CID 171313698

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid (CID 70067988) is 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid is NCC(=O)NC(CC(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid?
The InChIKey is GDLCZFCYSKLZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c12-7-2-1-6(3-9(7)15(19)20)8(4-11(17)18)14-10(16)5-13/h1-3,8H,4-5,13H2,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid?
3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid has a molecular weight of 301.69 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 70067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).