3-[(1S)-1-carboxyethyl]benzoic acid

C10H10O4 — CID 71587871

IUPAC3-[(1S)-1-carboxyethyl]benzoic acid
SMILESC[C@H](C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-6(9(11)12)7-3-2-4-8(5-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyRIXOZEBXQQUHQW-LURJTMIESA-N
MW194.19 g/mol
LogP1.57
Rot. Bonds3

About 3-[(1S)-1-carboxyethyl]benzoic acid

3-[(1S)-1-carboxyethyl]benzoic acid (PubChem CID 71587871) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-[(1S)-1-carboxyethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-carboxyethyl]benzoic acid
PubChem CID71587871
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-[(1S)-1-carboxyethyl]benzoic acid
SMILESC[C@H](C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-6(9(11)12)7-3-2-4-8(5-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyRIXOZEBXQQUHQW-LURJTMIESA-N
XLogP1.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
(2R)-2-[3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]propanoic acid
CID 129384763
2-[3-[(E)-pent-2-en-3-yl]phenyl]propanoic acid
CID 59987712
2-[3-(benzenecarboximidoyl)phenyl]propanoic acid
CID 146789544
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-carboxyethyl]benzoic acid?
The IUPAC name of 3-[(1S)-1-carboxyethyl]benzoic acid (CID 71587871) is 3-[(1S)-1-carboxyethyl]benzoic acid.
What is the SMILES notation for 3-[(1S)-1-carboxyethyl]benzoic acid?
The canonical SMILES for 3-[(1S)-1-carboxyethyl]benzoic acid is C[C@H](C(=O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1S)-1-carboxyethyl]benzoic acid?
The InChIKey is RIXOZEBXQQUHQW-LURJTMIESA-N. The full InChI is InChI=1S/C10H10O4/c1-6(9(11)12)7-3-2-4-8(5-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)/t6-/m0/s1.
What are the key properties of 3-[(1S)-1-carboxyethyl]benzoic acid?
3-[(1S)-1-carboxyethyl]benzoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-carboxyethyl]benzoic acid is sourced from PubChem (CID 71587871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).