(2S)-2-formamido-4-methylsulfanylbutanamide

C6H12N2O2S — CID 56844223

IUPAC(2S)-2-formamido-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC=O)C(N)=O
InChIInChI=1S/C6H12N2O2S/c1-11-3-2-5(6(7)10)8-4-9/h4-5H,2-3H2,1H3,(H2,7,10)(H,8,9)/t5-/m0/s1
InChIKeyQDBNSQVIPMGPDJ-YFKPBYRVSA-N
MW176.24 g/mol
LogP-0.66
Rot. Bonds6

About (2S)-2-formamido-4-methylsulfanylbutanamide

(2S)-2-formamido-4-methylsulfanylbutanamide (PubChem CID 56844223) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is (2S)-2-formamido-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-formamido-4-methylsulfanylbutanamide
PubChem CID56844223
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name(2S)-2-formamido-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC=O)C(N)=O
InChIInChI=1S/C6H12N2O2S/c1-11-3-2-5(6(7)10)8-4-9/h4-5H,2-3H2,1H3,(H2,7,10)(H,8,9)/t5-/m0/s1
InChIKeyQDBNSQVIPMGPDJ-YFKPBYRVSA-N
XLogP-0.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-formamido-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-formamido-4-methylsulfanylbutanamide (CID 56844223) is (2S)-2-formamido-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-formamido-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-formamido-4-methylsulfanylbutanamide is CSCC[C@H](NC=O)C(N)=O.
What is the InChIKey of (2S)-2-formamido-4-methylsulfanylbutanamide?
The InChIKey is QDBNSQVIPMGPDJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-11-3-2-5(6(7)10)8-4-9/h4-5H,2-3H2,1H3,(H2,7,10)(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-formamido-4-methylsulfanylbutanamide?
(2S)-2-formamido-4-methylsulfanylbutanamide has a molecular weight of 176.24 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formamido-4-methylsulfanylbutanamide is sourced from PubChem (CID 56844223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).