2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C12H19NO3S — CID 65441715

IUPAC2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)NCC2CC2)CC1
InChIInChI=1S/C12H19NO3S/c14-10(13-6-9-1-2-9)7-17-8-12(3-4-12)5-11(15)16/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyWVQOOOYIFWVWRA-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.50
Rot. Bonds8

About 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441715) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441715
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)NCC2CC2)CC1
InChIInChI=1S/C12H19NO3S/c14-10(13-6-9-1-2-9)7-17-8-12(3-4-12)5-11(15)16/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyWVQOOOYIFWVWRA-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442677
2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444110
2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65441697
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-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442695
2-(3-aminopropylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 66219314
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443269
2-[1-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442870
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60929743
methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107775985

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65441715) is 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(=O)NCC2CC2)CC1.
What is the InChIKey of 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is WVQOOOYIFWVWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-10(13-6-9-1-2-9)7-17-8-12(3-4-12)5-11(15)16/h9H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 257.35 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).