(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid

C12H18N2O5S — CID 107822176

IUPAC(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1noc(C)c1CSCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-7-9(8(2)19-14-7)5-20-6-11(16)13-10(3-4-15)12(17)18/h10,15H,3-6H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyBYIVWFVODGKYDD-JTQLQIEISA-N
MW302.35 g/mol
LogP0.48
Rot. Bonds8

About (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822176) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107822176
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1noc(C)c1CSCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-7-9(8(2)19-14-7)5-20-6-11(16)13-10(3-4-15)12(17)18/h10,15H,3-6H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyBYIVWFVODGKYDD-JTQLQIEISA-N
XLogP0.48
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid (CID 107822176) is (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid is Cc1noc(C)c1CSCC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is BYIVWFVODGKYDD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-7-9(8(2)19-14-7)5-20-6-11(16)13-10(3-4-15)12(17)18/h10,15H,3-6H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).