2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C10H17NO5S2 — CID 43237327

IUPAC2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H17NO5S2/c1-7(9(13)14)17-5-8(12)11-10(2)3-4-18(15,16)6-10/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyJUVIRFVWOHCGSB-UHFFFAOYSA-N
MW295.38 g/mol
LogP-0.11
Rot. Bonds5

About 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237327) has the molecular formula C10H17NO5S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237327
Molecular FormulaC10H17NO5S2
Molecular Weight295.38 g/mol
Exact Mass295.05
IUPAC Name2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H17NO5S2/c1-7(9(13)14)17-5-8(12)11-10(2)3-4-18(15,16)6-10/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyJUVIRFVWOHCGSB-UHFFFAOYSA-N
XLogP-0.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
2-(3-hydroxypropylsulfanyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 66128070
2-[1-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442870
2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839849
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9373882
2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7816357
3,3,3-trifluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 146124342
2-(3,4-difluorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8926497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237327) is 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is JUVIRFVWOHCGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S2/c1-7(9(13)14)17-5-8(12)11-10(2)3-4-18(15,16)6-10/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 295.38 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).