(2S)-2-formamido-4-methylsulfanylbutanoate

C6H10NO3S- — CID 5288223

IUPAC(2S)-2-formamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC=O)C(=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1
InChIKeyPYUSHNKNPOHWEZ-YFKPBYRVSA-M
MW176.22 g/mol
LogP-1.40
Rot. Bonds6

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

(2S)-2-formamido-4-methylsulfanylbutanoate (PubChem CID 5288223) has the molecular formula C6H10NO3S- and a molecular weight of 176.22 g/mol. Its IUPAC name is (2S)-2-formamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-formamido-4-methylsulfanylbutanoate
PubChem CID5288223
Molecular FormulaC6H10NO3S-
Molecular Weight176.22 g/mol
Exact Mass176.04
IUPAC Name(2S)-2-formamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC=O)C(=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1
InChIKeyPYUSHNKNPOHWEZ-YFKPBYRVSA-M
XLogP-1.40
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
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-formamido-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-formamido-4-methylsulfanylbutanoate (CID 5288223) is (2S)-2-formamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-formamido-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-formamido-4-methylsulfanylbutanoate is CSCC[C@H](NC=O)C(=O)[O-].
What is the InChIKey of (2S)-2-formamido-4-methylsulfanylbutanoate?
The InChIKey is PYUSHNKNPOHWEZ-YFKPBYRVSA-M. The full InChI is InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-formamido-4-methylsulfanylbutanoate?
(2S)-2-formamido-4-methylsulfanylbutanoate has a molecular weight of 176.22 g/mol, XLogP of -1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 5288223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).