4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid

C12H16N2O4 — CID 177324828

IUPAC4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(C(=O)O)cc1)C(N)O
InChIInChI=1S/C12H16N2O4/c1-7(15)14-10(11(13)16)6-8-2-4-9(5-3-8)12(17)18/h2-5,10-11,16H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-,11?/m0/s1
InChIKeyUEMSCIWPPGHWLT-VUWPPUDQSA-N
MW252.27 g/mol
LogP-0.29
Rot. Bonds5

About 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid

4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid (PubChem CID 177324828) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid
PubChem CID177324828
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(C(=O)O)cc1)C(N)O
InChIInChI=1S/C12H16N2O4/c1-7(15)14-10(11(13)16)6-8-2-4-9(5-3-8)12(17)18/h2-5,10-11,16H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-,11?/m0/s1
InChIKeyUEMSCIWPPGHWLT-VUWPPUDQSA-N
XLogP-0.29
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid
CID 18396689
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
CID 170892858
(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid
CID 158635306
4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
4-(2-chlorobutyl)benzoic acid
CID 82161732
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-(2-acetyloxy-2-fluoroethyl)benzoic acid
CID 70013932
ethane-1,1-diol;terephthalic acid
CID 68971815
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)tetradecan-2-yl]acetamide
CID 156581196

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid (CID 177324828) is 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid is CC(=O)N[C@@H](Cc1ccc(C(=O)O)cc1)C(N)O.
What is the InChIKey of 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid?
The InChIKey is UEMSCIWPPGHWLT-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(15)14-10(11(13)16)6-8-2-4-9(5-3-8)12(17)18/h2-5,10-11,16H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-,11?/m0/s1.
What are the key properties of 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid?
4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid is sourced from PubChem (CID 177324828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).