(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid

C11H13NO4 — CID 95997401

IUPAC(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc([C@@H](O)CC(=O)O)cc1
InChIInChI=1S/C11H13NO4/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11(15)16/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKeySYKQGLZWVODJTN-JTQLQIEISA-N
MW223.23 g/mol
LogP1.15
Rot. Bonds4

About (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid

(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid (PubChem CID 95997401) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
PubChem CID95997401
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc([C@@H](O)CC(=O)O)cc1
InChIInChI=1S/C11H13NO4/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11(15)16/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKeySYKQGLZWVODJTN-JTQLQIEISA-N
XLogP1.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
2-[[2-(4-acetamidophenyl)-2-hydroxyethyl]amino]acetic acid
CID 82314595
N-[4-(2-bromo-1-hydroxyethyl)phenyl]acetamide
CID 22563212
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
N-[4-[2-[2-(4-acetamidophenyl)-2-hydroxyethyl]sulfonyl-1-hydroxyethyl]phenyl]acetamide
CID 86739754
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
CID 82314646
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
[4-[(1R)-2-amino-1-hydroxyethyl]phenyl]carbamic acid
CID 146189274
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid
CID 79786902

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid?
The IUPAC name of (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid (CID 95997401) is (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid is CC(=O)Nc1ccc([C@@H](O)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid?
The InChIKey is SYKQGLZWVODJTN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11(15)16/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid?
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 95997401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).