2-acetamido-3-hydroxybutanoic acid;benzene

C12H17NO4 — CID 68646980

IUPAC2-acetamido-3-hydroxybutanoic acid;benzene
SMILESCC(=O)NC(C(=O)O)C(C)O.c1ccccc1
InChIInChI=1S/C6H11NO4.C6H6/c1-3(8)5(6(10)11)7-4(2)9;1-2-4-6-5-3-1/h3,5,8H,1-2H3,(H,7,9)(H,10,11);1-6H
InChIKeyJLACJUYZPFBPGW-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.64
Rot. Bonds3

About 2-acetamido-3-hydroxybutanoic acid;benzene

2-acetamido-3-hydroxybutanoic acid;benzene (PubChem CID 68646980) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-acetamido-3-hydroxybutanoic acid;benzene.

Molecular Properties

Compound Name2-acetamido-3-hydroxybutanoic acid;benzene
PubChem CID68646980
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-acetamido-3-hydroxybutanoic acid;benzene
SMILESCC(=O)NC(C(=O)O)C(C)O.c1ccccc1
InChIInChI=1S/C6H11NO4.C6H6/c1-3(8)5(6(10)11)7-4(2)9;1-2-4-6-5-3-1/h3,5,8H,1-2H3,(H,7,9)(H,10,11);1-6H
InChIKeyJLACJUYZPFBPGW-UHFFFAOYSA-N
XLogP0.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-hydroxybutanoic acid;benzene?
The IUPAC name of 2-acetamido-3-hydroxybutanoic acid;benzene (CID 68646980) is 2-acetamido-3-hydroxybutanoic acid;benzene.
What is the SMILES notation for 2-acetamido-3-hydroxybutanoic acid;benzene?
The canonical SMILES for 2-acetamido-3-hydroxybutanoic acid;benzene is CC(=O)NC(C(=O)O)C(C)O.c1ccccc1.
What is the InChIKey of 2-acetamido-3-hydroxybutanoic acid;benzene?
The InChIKey is JLACJUYZPFBPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C6H6/c1-3(8)5(6(10)11)7-4(2)9;1-2-4-6-5-3-1/h3,5,8H,1-2H3,(H,7,9)(H,10,11);1-6H.
What are the key properties of 2-acetamido-3-hydroxybutanoic acid;benzene?
2-acetamido-3-hydroxybutanoic acid;benzene has a molecular weight of 239.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-hydroxybutanoic acid;benzene is sourced from PubChem (CID 68646980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).