3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid

C7H12N2O4S — CID 155907009

IUPAC3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
SMILESCC(=O)NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C7H12N2O4S/c1-4(10)9-6(11)3-14-2-5(8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyJWOSQYQZUZNICH-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.21
Rot. Bonds5

About 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid

3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid (PubChem CID 155907009) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
PubChem CID155907009
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
SMILESCC(=O)NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C7H12N2O4S/c1-4(10)9-6(11)3-14-2-5(8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyJWOSQYQZUZNICH-UHFFFAOYSA-N
XLogP-1.21
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385362
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773379
(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461
(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
CID 21421850
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61145815
2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide
CID 88798727
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid?
The IUPAC name of 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid (CID 155907009) is 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid.
What is the SMILES notation for 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid?
The canonical SMILES for 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid is CC(=O)NC(=O)CSCC(N)C(=O)O.
What is the InChIKey of 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid?
The InChIKey is JWOSQYQZUZNICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-4(10)9-6(11)3-14-2-5(8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid?
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid has a molecular weight of 220.25 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid is sourced from PubChem (CID 155907009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).