(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid

C10H11ClN2O4 — CID 83194014

IUPAC(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyKSUFWJPGMCTWSM-LURJTMIESA-N
MW258.66 g/mol
LogP1.81
Rot. Bonds5

About (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid

(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid (PubChem CID 83194014) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
PubChem CID83194014
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyKSUFWJPGMCTWSM-LURJTMIESA-N
XLogP1.81
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.81
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'}

Analyze (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid 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

ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid (CID 83194014) is (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid is C[C@H](NCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid?
The InChIKey is KSUFWJPGMCTWSM-LURJTMIESA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid?
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid has a molecular weight of 258.66 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid is sourced from PubChem (CID 83194014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).