3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C12H19NO3S — CID 64917116

IUPAC3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)N(C)C1=CCCC1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-9(12(15)16)7-17-8-11(14)13(2)10-5-3-4-6-10/h5,9H,3-4,6-8H2,1-2H3,(H,15,16)
InChIKeyYENQTHRYUPNSNF-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.97
Rot. Bonds6

About 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64917116) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64917116
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)N(C)C1=CCCC1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-9(12(15)16)7-17-8-11(14)13(2)10-5-3-4-6-10/h5,9H,3-4,6-8H2,1-2H3,(H,15,16)
InChIKeyYENQTHRYUPNSNF-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774673
(2R)-2-amino-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031259
2-bromo-N-(cyclopenten-1-yl)-N-methylacetamide
CID 81222619
2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442661
N-(cyclohexen-1-yl)-N-methyl-2-phenylacetamide
CID 15816334
2-bromo-N-(cyclohexen-1-yl)-N-methylacetamide
CID 101200162
N-(cyclopenten-1-yl)-2-[1-hydroxypropan-2-yl(methyl)amino]-N-methylacetamide
CID 115877302
N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
CID 79682857
2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385370
2-(4-acetamidophenyl)sulfanyl-N-(cyclopenten-1-yl)-N-methylacetamide
CID 71899005
N-(cyclopenten-1-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-N-methylacetamide
CID 115640803
2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300878

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64917116) is 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)N(C)C1=CCCC1)C(=O)O.
What is the InChIKey of 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is YENQTHRYUPNSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(12(15)16)7-17-8-11(14)13(2)10-5-3-4-6-10/h5,9H,3-4,6-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 257.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64917116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).