2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid

C13H21N3O3S — CID 81337578

IUPAC2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)NC(=O)CCn1cc(C)nc1SCC(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)14-11(17)5-6-16-7-10(3)15-13(16)20-8-12(18)19/h7,9H,4-6,8H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyJRVPVIVNWJNJTC-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.67
Rot. Bonds8

About 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337578) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337578
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)NC(=O)CCn1cc(C)nc1SCC(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)14-11(17)5-6-16-7-10(3)15-13(16)20-8-12(18)19/h7,9H,4-6,8H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyJRVPVIVNWJNJTC-UHFFFAOYSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403103
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896005
2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337245
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
CID 114139519
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343802
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81337578) is 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid is CCC(C)NC(=O)CCn1cc(C)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is JRVPVIVNWJNJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-9(2)14-11(17)5-6-16-7-10(3)15-13(16)20-8-12(18)19/h7,9H,4-6,8H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 299.40 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).