(2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid

C6H11NO3S — CID 86744334

IUPAC(2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N(C)[C@@H](CS)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-4(8)7(2)5(3-11)6(9)10/h5,11H,3H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyFSMSZSYDLVDCOP-YFKPBYRVSA-N
MW177.22 g/mol
LogP-0.15
Rot. Bonds3

About (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid (PubChem CID 86744334) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid
PubChem CID86744334
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name(2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N(C)[C@@H](CS)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-4(8)7(2)5(3-11)6(9)10/h5,11H,3H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyFSMSZSYDLVDCOP-YFKPBYRVSA-N
XLogP-0.15
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid (CID 86744334) is (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid is CC(=O)N(C)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is FSMSZSYDLVDCOP-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-4(8)7(2)5(3-11)6(9)10/h5,11H,3H2,1-2H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 177.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[acetyl(methyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 86744334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).