(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride

C9H11Cl2NO3 — CID 51064144

IUPAC(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H10ClNO3.ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyDDKBCJANROGKFJ-FJXQXJEOSA-N
MW252.10 g/mol
LogP1.42
Rot. Bonds3

About (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride (PubChem CID 51064144) has the molecular formula C9H11Cl2NO3 and a molecular weight of 252.10 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride
PubChem CID51064144
Molecular FormulaC9H11Cl2NO3
Molecular Weight252.10 g/mol
Exact Mass251.01
IUPAC Name(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H10ClNO3.ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyDDKBCJANROGKFJ-FJXQXJEOSA-N
XLogP1.42
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride (CID 51064144) is (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride is Cl.N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride?
The InChIKey is DDKBCJANROGKFJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10ClNO3.ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride has a molecular weight of 252.10 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 51064144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).