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

C13H22N2O4S — CID 65441313

IUPAC2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CNC(=O)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H22N2O4S/c1-9(2)6-14-12(19)15-10(16)7-20-8-13(3-4-13)5-11(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyMXUDSFZSFBGEQP-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.46
Rot. Bonds8

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

2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441313) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441313
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CNC(=O)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H22N2O4S/c1-9(2)6-14-12(19)15-10(16)7-20-8-13(3-4-13)5-11(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyMXUDSFZSFBGEQP-UHFFFAOYSA-N
XLogP1.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65441313) is 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)CNC(=O)NC(=O)CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is MXUDSFZSFBGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(2)6-14-12(19)15-10(16)7-20-8-13(3-4-13)5-11(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).