benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate

C13H17NO4 — CID 121225664

IUPACbenzyl (2S,3R)-2-acetamido-3-hydroxybutanoate
SMILESCC(=O)N[C@H](C(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C13H17NO4/c1-9(15)12(14-10(2)16)13(17)18-8-11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3,(H,14,16)/t9-,12+/m1/s1
InChIKeyBARTUUQQVUCKMN-SKDRFNHKSA-N
MW251.28 g/mol
LogP0.62
Rot. Bonds5

About benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate

benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate (PubChem CID 121225664) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-acetamido-3-hydroxybutanoate
PubChem CID121225664
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl (2S,3R)-2-acetamido-3-hydroxybutanoate
SMILESCC(=O)N[C@H](C(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C13H17NO4/c1-9(15)12(14-10(2)16)13(17)18-8-11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3,(H,14,16)/t9-,12+/m1/s1
InChIKeyBARTUUQQVUCKMN-SKDRFNHKSA-N
XLogP0.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate (CID 121225664) is benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate is CC(=O)N[C@H](C(=O)OCc1ccccc1)[C@@H](C)O.
What is the InChIKey of benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate?
The InChIKey is BARTUUQQVUCKMN-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)12(14-10(2)16)13(17)18-8-11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3,(H,14,16)/t9-,12+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate?
benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate has a molecular weight of 251.28 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-acetamido-3-hydroxybutanoate is sourced from PubChem (CID 121225664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).