(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid

C12H16ClNO3 — CID 139968561

IUPAC(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(C[C@H](N)C(=O)O)cc(Cl)c1O
InChIInChI=1S/C12H16ClNO3/c1-6(2)8-3-7(4-9(13)11(8)15)5-10(14)12(16)17/h3-4,6,10,15H,5,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyJVKIVPOOOAOVKJ-JTQLQIEISA-N
MW257.72 g/mol
LogP2.12
Rot. Bonds4

About (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid

(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid (PubChem CID 139968561) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid
PubChem CID139968561
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(C[C@H](N)C(=O)O)cc(Cl)c1O
InChIInChI=1S/C12H16ClNO3/c1-6(2)8-3-7(4-9(13)11(8)15)5-10(14)12(16)17/h3-4,6,10,15H,5,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyJVKIVPOOOAOVKJ-JTQLQIEISA-N
XLogP2.12
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid
CID 117397830
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
2-chloro-6-propan-2-ylbenzene-1,4-diol
CID 170276425
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84700094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid (CID 139968561) is (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid is CC(C)c1cc(C[C@H](N)C(=O)O)cc(Cl)c1O.
What is the InChIKey of (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid?
The InChIKey is JVKIVPOOOAOVKJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-6(2)8-3-7(4-9(13)11(8)15)5-10(14)12(16)17/h3-4,6,10,15H,5,14H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid?
(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.12, 4 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-hydroxy-5-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 139968561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).