2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid

C13H23NO4S — CID 65441568

IUPAC2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CNC(=O)C(C)S(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO4S/c1-9(2)7-14-12(17)10(3)19(18)8-13(4-5-13)6-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeySQYXOJHJVQAIKL-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.15
Rot. Bonds8

About 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid

2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65441568) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65441568
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CNC(=O)C(C)S(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO4S/c1-9(2)7-14-12(17)10(3)19(18)8-13(4-5-13)6-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeySQYXOJHJVQAIKL-UHFFFAOYSA-N
XLogP1.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid (CID 65441568) is 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid is CC(C)CNC(=O)C(C)S(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is SQYXOJHJVQAIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-9(2)7-14-12(17)10(3)19(18)8-13(4-5-13)6-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).