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

C14H22N2O4S — CID 107144562

IUPAC(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSCc1c(C)noc1C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-12(14(18)19)15-13(17)8-21-7-11-9(2)16-20-10(11)3/h12H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHVDUVYSIHGYJHM-LBPRGKRZSA-N
MW314.41 g/mol
LogP2.28
Rot. Bonds9

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

(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid (PubChem CID 107144562) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
PubChem CID107144562
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSCc1c(C)noc1C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-12(14(18)19)15-13(17)8-21-7-11-9(2)16-20-10(11)3/h12H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHVDUVYSIHGYJHM-LBPRGKRZSA-N
XLogP2.28
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822176
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136408
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
(2S)-5-amino-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-5-oxopentanoic acid
CID 61145159
(2S)-2-[[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 120615238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid (CID 107144562) is (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CSCc1c(C)noc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is HVDUVYSIHGYJHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-5-6-12(14(18)19)15-13(17)8-21-7-11-9(2)16-20-10(11)3/h12H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]hexanoic acid is sourced from PubChem (CID 107144562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).