(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride

C9H12ClNO5 — CID 91928391

IUPAC(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1c(O)cc(O)cc1O)C(=O)O
InChIInChI=1S/C9H11NO5.ClH/c10-6(9(14)15)3-5-7(12)1-4(11)2-8(5)13;/h1-2,6,11-13H,3,10H2,(H,14,15);1H/t6-;/m0./s1
InChIKeyPCUUJADHCHKANV-RGMNGODLSA-N
MW249.65 g/mol
LogP0.18
Rot. Bonds3

About (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride (PubChem CID 91928391) has the molecular formula C9H12ClNO5 and a molecular weight of 249.65 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
PubChem CID91928391
Molecular FormulaC9H12ClNO5
Molecular Weight249.65 g/mol
Exact Mass249.04
IUPAC Name(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1c(O)cc(O)cc1O)C(=O)O
InChIInChI=1S/C9H11NO5.ClH/c10-6(9(14)15)3-5-7(12)1-4(11)2-8(5)13;/h1-2,6,11-13H,3,10H2,(H,14,15);1H/t6-;/m0./s1
InChIKeyPCUUJADHCHKANV-RGMNGODLSA-N
XLogP0.18
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
(2S)-2-amino-3-(4-hydroxy-2,6-diphosphorosophenyl)propanoic acid
CID 175570166
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
2-amino-3-(2-bromo-6-hydroxy-4-methylphenyl)propanoic acid
CID 84810240
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
CID 117455861
ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
CID 170885118
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509
(2R)-2-amino-3-(2-bromo-6-hydroxyphenyl)propanoic acid
CID 96589023
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride (CID 91928391) is (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride is Cl.N[C@@H](Cc1c(O)cc(O)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride?
The InChIKey is PCUUJADHCHKANV-RGMNGODLSA-N. The full InChI is InChI=1S/C9H11NO5.ClH/c10-6(9(14)15)3-5-7(12)1-4(11)2-8(5)13;/h1-2,6,11-13H,3,10H2,(H,14,15);1H/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride has a molecular weight of 249.65 g/mol, XLogP of 0.18, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 91928391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).