(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid

C13H19NO3 — CID 141089524

IUPAC(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCN[C@@](C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-8-14-13(2,12(16)17)9-10-4-6-11(15)7-5-10/h4-7,14-15H,3,8-9H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyIMPFICLAOBMOFQ-ZDUSSCGKSA-N
MW237.30 g/mol
LogP1.78
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid (PubChem CID 141089524) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
PubChem CID141089524
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCN[C@@](C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-8-14-13(2,12(16)17)9-10-4-6-11(15)7-5-10/h4-7,14-15H,3,8-9H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyIMPFICLAOBMOFQ-ZDUSSCGKSA-N
XLogP1.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[deuterio(methyl)amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 87409389
2-methyl-3-phenyl-2-(propylamino)propanamide
CID 114988742
(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 156648795
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 44554248
4-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-methylbutanoic acid
CID 55084268
3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid
CID 76807557
3-(2-methoxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 60929115
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
2-[3-(dimethylamino)propylamino]-2-methyl-3-phenylpropanoic acid
CID 71564969
2-(3-methoxypropylamino)-2-methyl-3-phenylpropanoic acid
CID 71564959
1-(4-hydroxyphenyl)propane-2,2-diol
CID 71429856

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid (CID 141089524) is (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid is CCCN[C@@](C)(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is IMPFICLAOBMOFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-8-14-13(2,12(16)17)9-10-4-6-11(15)7-5-10/h4-7,14-15H,3,8-9H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 141089524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).