2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid

C13H18ClNO3 — CID 68626161

IUPAC2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
SMILESCC(C)(O)CNCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3/c1-13(2,18)8-15-7-11(12(16)17)9-3-5-10(14)6-4-9/h3-6,11,15,18H,7-8H2,1-2H3,(H,16,17)
InChIKeyDZPRPXSCABTIOP-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.87
Rot. Bonds6

About 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid

2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid (PubChem CID 68626161) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
PubChem CID68626161
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
SMILESCC(C)(O)CNCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3/c1-13(2,18)8-15-7-11(12(16)17)9-3-5-10(14)6-4-9/h3-6,11,15,18H,7-8H2,1-2H3,(H,16,17)
InChIKeyDZPRPXSCABTIOP-UHFFFAOYSA-N
XLogP1.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
CID 66617993
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
CID 114190066
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
1-[(4-chlorophenyl)methylamino]-2-methylpropan-2-ol
CID 60885282
2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid
CID 166300855
2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 82134375
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid
CID 64566430

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid (CID 68626161) is 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid is CC(C)(O)CNCC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid?
The InChIKey is DZPRPXSCABTIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,18)8-15-7-11(12(16)17)9-3-5-10(14)6-4-9/h3-6,11,15,18H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid?
2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 68626161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).