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

C12H16ClNO3 — CID 117397830

IUPAC2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(Cl)cc(CC(N)C(=O)O)c1O
InChIInChI=1S/C12H16ClNO3/c1-6(2)9-5-8(13)3-7(11(9)15)4-10(14)12(16)17/h3,5-6,10,15H,4,14H2,1-2H3,(H,16,17)
InChIKeyCQYRHYUDIKNVOZ-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.12
Rot. Bonds4

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

2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid (PubChem CID 117397830) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid
PubChem CID117397830
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(Cl)cc(CC(N)C(=O)O)c1O
InChIInChI=1S/C12H16ClNO3/c1-6(2)9-5-8(13)3-7(11(9)15)4-10(14)12(16)17/h3,5-6,10,15H,4,14H2,1-2H3,(H,16,17)
InChIKeyCQYRHYUDIKNVOZ-UHFFFAOYSA-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

(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid
CID 139968561
2-(aminomethyl)-4-chloro-6-propan-2-ylphenol
CID 82265863
3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
CID 18956360
4-chloro-2-[(hydroxyamino)methyl]-6-propan-2-ylphenol
CID 117307336
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
2-(5-chloro-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117333208
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
2-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 142647558
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid (CID 117397830) is 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid is CC(C)c1cc(Cl)cc(CC(N)C(=O)O)c1O.
What is the InChIKey of 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid?
The InChIKey is CQYRHYUDIKNVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-6(2)9-5-8(13)3-7(11(9)15)4-10(14)12(16)17/h3,5-6,10,15H,4,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid?
2-amino-3-(5-chloro-2-hydroxy-3-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 2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).