(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide

C9H15N3O2S — CID 106417251

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccno1
InChIInChI=1S/C9H15N3O2S/c1-15-5-3-8(10)9(13)11-6-7-2-4-12-14-7/h2,4,8H,3,5-6,10H2,1H3,(H,11,13)/t8-/m0/s1
InChIKeyDALMLPFNSPUMML-QMMMGPOBSA-N
MW229.30 g/mol
LogP0.37
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide (PubChem CID 106417251) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide
PubChem CID106417251
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccno1
InChIInChI=1S/C9H15N3O2S/c1-15-5-3-8(10)9(13)11-6-7-2-4-12-14-7/h2,4,8H,3,5-6,10H2,1H3,(H,11,13)/t8-/m0/s1
InChIKeyDALMLPFNSPUMML-QMMMGPOBSA-N
XLogP0.37
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methyl-N-(1,2-oxazol-5-ylmethyl)pentanamide
CID 106416982
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
(2R)-2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfanylbutanamide
CID 104908294
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
(2R)-2-amino-4-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 104908214
(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
CID 104941423
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2R)-2-amino-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 104908213
3-amino-N-(1,2-oxazol-5-ylmethyl)hexanamide
CID 106417077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide (CID 106417251) is (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide is CSCC[C@H](N)C(=O)NCc1ccno1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide?
The InChIKey is DALMLPFNSPUMML-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-15-5-3-8(10)9(13)11-6-7-2-4-12-14-7/h2,4,8H,3,5-6,10H2,1H3,(H,11,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide has a molecular weight of 229.30 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide is sourced from PubChem (CID 106417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).