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

C13H23NO4S — CID 65442563

IUPAC2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCCC(C)NC(=O)C(C)S(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO4S/c1-4-9(2)14-12(17)10(3)19(18)8-13(5-6-13)7-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPQXROWMKUVHJDP-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.29
Rot. Bonds8

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

2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65442563) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65442563
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCCC(C)NC(=O)C(C)S(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO4S/c1-4-9(2)14-12(17)10(3)19(18)8-13(5-6-13)7-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPQXROWMKUVHJDP-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65442762
2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65441569
N-butan-2-yl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107019490
methyl 2-[1-(propan-2-ylsulfinylmethyl)cyclopropyl]acetate
CID 107777841
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
2-[1-(pentylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442352
2-[1-(butan-2-yloxymethyl)cyclopropyl]acetic acid
CID 65496990
2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
CID 65441761
2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443701
N-butan-2-yl-2-[[1-(2-methoxyethyl)cyclopropyl]methylamino]propanamide
CID 114112877
(2R)-N-[(2S)-butan-2-yl]-2-chloropropanamide
CID 14711535
2-[1-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 63842782

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid (CID 65442563) is 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid is CCC(C)NC(=O)C(C)S(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is PQXROWMKUVHJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-4-9(2)14-12(17)10(3)19(18)8-13(5-6-13)7-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).