2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid

C13H23NO3S — CID 65441697

IUPAC2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCC(CC)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-3-10(4-2)14-11(15)8-18-9-13(5-6-13)7-12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVUGHXVLQJRNNKZ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.28
Rot. Bonds9

About 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441697) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441697
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCC(CC)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-3-10(4-2)14-11(15)8-18-9-13(5-6-13)7-12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVUGHXVLQJRNNKZ-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442695
2-[1-[2-oxo-2-(pentan-3-ylamino)ethyl]cyclohexyl]acetic acid
CID 43235012
2-[1-[[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442281
2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442677
2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65441715
2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444110
2-[1-(2,2-difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442870
2-[1-[2-oxo-2-(pentan-3-ylcarbamoylamino)ethyl]cyclopentyl]acetic acid
CID 61072069
2-[1-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442912
2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443068
2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444079

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65441697) is 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid is CCC(CC)NC(=O)CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is VUGHXVLQJRNNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-10(4-2)14-11(15)8-18-9-13(5-6-13)7-12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 273.40 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).