2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C14H24N2O4S — CID 65442287

IUPAC2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCNC(=O)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C14H24N2O4S/c1-10(2)3-6-15-13(20)16-11(17)8-21-9-14(4-5-14)7-12(18)19/h10H,3-9H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeySNGKPFXDQZIUPF-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.85
Rot. Bonds9

About 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442287) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442287
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCNC(=O)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C14H24N2O4S/c1-10(2)3-6-15-13(20)16-11(17)8-21-9-14(4-5-14)7-12(18)19/h10H,3-9H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeySNGKPFXDQZIUPF-UHFFFAOYSA-N
XLogP1.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442287) is 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)CCNC(=O)NC(=O)CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is SNGKPFXDQZIUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-10(2)3-6-15-13(20)16-11(17)8-21-9-14(4-5-14)7-12(18)19/h10H,3-9H2,1-2H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 316.42 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).