4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid

C10H11NO5 — CID 70149736

IUPAC4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1)[C@@H](O)C(=O)O
InChIInChI=1S/C10H11NO5/c11-7(8(12)10(15)16)5-1-3-6(4-2-5)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
InChIKeyXXHWLAKHFUIPJW-JGVFFNPUSA-N
MW225.20 g/mol
LogP-0.17
Rot. Bonds4

About 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid

4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid (PubChem CID 70149736) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
PubChem CID70149736
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1)[C@@H](O)C(=O)O
InChIInChI=1S/C10H11NO5/c11-7(8(12)10(15)16)5-1-3-6(4-2-5)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
InChIKeyXXHWLAKHFUIPJW-JGVFFNPUSA-N
XLogP-0.17
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid
CID 40787336
3-amino-2-hydroxy-3-(4-iodophenyl)propanoic acid
CID 18431576
(2R,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid
CID 67807121
(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid;methane
CID 159519060
4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride
CID 171266506
4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid
CID 171266509
benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 70063643
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
terephthalic acid
CID 160582437
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
4-[amino-(4-bromophenyl)methyl]benzoic acid
CID 116938745

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid (CID 70149736) is 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid is N[C@@H](c1ccc(C(=O)O)cc1)[C@@H](O)C(=O)O.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid?
The InChIKey is XXHWLAKHFUIPJW-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H11NO5/c11-7(8(12)10(15)16)5-1-3-6(4-2-5)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid?
4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid has a molecular weight of 225.20 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid is sourced from PubChem (CID 70149736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).