(2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate

C9H10ClNO2 — CID 6931462

IUPAC(2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyNIGWMJHCCYYCSF-QMMMGPOBSA-N
MW199.64 g/mol
LogP-0.76
Rot. Bonds3

About (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate

(2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate (PubChem CID 6931462) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate
PubChem CID6931462
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name(2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyNIGWMJHCCYYCSF-QMMMGPOBSA-N
XLogP-0.76
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate (CID 6931462) is (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate is [NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate?
The InChIKey is NIGWMJHCCYYCSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate?
(2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate has a molecular weight of 199.64 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 6931462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).