2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid

C5H9NO3S2 — CID 175074157

IUPAC2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N(S)C(CS)C(=O)O
InChIInChI=1S/C5H9NO3S2/c1-3(7)6(11)4(2-10)5(8)9/h4,10-11H,2H2,1H3,(H,8,9)
InChIKeyBRTRDFDODHUDMC-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.06
Rot. Bonds3

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

2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid (PubChem CID 175074157) has the molecular formula C5H9NO3S2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
PubChem CID175074157
Molecular FormulaC5H9NO3S2
Molecular Weight195.26 g/mol
Exact Mass195.00
IUPAC Name2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N(S)C(CS)C(=O)O
InChIInChI=1S/C5H9NO3S2/c1-3(7)6(11)4(2-10)5(8)9/h4,10-11H,2H2,1H3,(H,8,9)
InChIKeyBRTRDFDODHUDMC-UHFFFAOYSA-N
XLogP0.06
TPSA57.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 87509294
(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid
CID 166761288
(2R)-2-[silyl(sulfido)amino]-3-sulfanylpropanoic acid
CID 131739546
(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid
CID 87754326
2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
CID 87411816
2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
CID 87746607
2-[bis(sulfanylmethyl)amino]butanoic acid
CID 101497957
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455
4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid
CID 87491523
methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
CID 88726103

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid (CID 175074157) is 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid is CC(=O)N(S)C(CS)C(=O)O.
What is the InChIKey of 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is BRTRDFDODHUDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S2/c1-3(7)6(11)4(2-10)5(8)9/h4,10-11H,2H2,1H3,(H,8,9).
What are the key properties of 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid?
2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 195.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175074157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).