2-amino-3-chloro-3-phenylpropanoic acid

C9H10ClNO2 — CID 5001395

IUPAC2-amino-3-chloro-3-phenylpropanoic acid
SMILESNC(C(=O)O)C(Cl)c1ccccc1
InChIInChI=1S/C9H10ClNO2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)
InChIKeyOJVPYIWDIVFKHJ-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.38
Rot. Bonds3

About 2-amino-3-chloro-3-phenylpropanoic acid

2-amino-3-chloro-3-phenylpropanoic acid (PubChem CID 5001395) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 2-amino-3-chloro-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-chloro-3-phenylpropanoic acid
PubChem CID5001395
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name2-amino-3-chloro-3-phenylpropanoic acid
SMILESNC(C(=O)O)C(Cl)c1ccccc1
InChIInChI=1S/C9H10ClNO2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)
InChIKeyOJVPYIWDIVFKHJ-UHFFFAOYSA-N
XLogP1.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
(2S)-2-amino-3-iodo-3-phenylpropanoic acid
CID 69344520
(2R,3R)-2-amino-3-fluoro-3-phenylpropanoic acid
CID 23234194
(2S)-2-amino-3,3-diphenylpropanoic acid;carbamic acid
CID 175734272
ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate
CID 174519898
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848
CID 172809734
CID 172809734
3-chloro-2-methylsulfanyl-3-phenylpropanoic acid
CID 12712064
(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-3-phenylpropanoic acid?
The IUPAC name of 2-amino-3-chloro-3-phenylpropanoic acid (CID 5001395) is 2-amino-3-chloro-3-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-chloro-3-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-chloro-3-phenylpropanoic acid is NC(C(=O)O)C(Cl)c1ccccc1.
What is the InChIKey of 2-amino-3-chloro-3-phenylpropanoic acid?
The InChIKey is OJVPYIWDIVFKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13).
What are the key properties of 2-amino-3-chloro-3-phenylpropanoic acid?
2-amino-3-chloro-3-phenylpropanoic acid has a molecular weight of 199.64 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-3-phenylpropanoic acid is sourced from PubChem (CID 5001395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).