(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide

C8H16N2O2S — CID 54377775

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C8H16N2O2S/c1-6(5-11)10-8(12)7(9)3-4-13-2/h5-7H,3-4,9H2,1-2H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyHPZIGPNJHJOOFJ-BQBZGAKWSA-N
MW204.29 g/mol
LogP-0.23
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide (PubChem CID 54377775) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide
PubChem CID54377775
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C8H16N2O2S/c1-6(5-11)10-8(12)7(9)3-4-13-2/h5-7H,3-4,9H2,1-2H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyHPZIGPNJHJOOFJ-BQBZGAKWSA-N
XLogP-0.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide (CID 54377775) is (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide is CSCC[C@H](N)C(=O)N[C@@H](C)C=O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
The InChIKey is HPZIGPNJHJOOFJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-6(5-11)10-8(12)7(9)3-4-13-2/h5-7H,3-4,9H2,1-2H3,(H,10,12)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide has a molecular weight of 204.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 54377775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).