2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C13H20N2O3S2 — CID 60721401

IUPAC2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)(C)NC(=O)C(C)Sc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H20N2O3S2/c1-5-13(3,4)15-11(18)8(2)20-12-14-9(7-19-12)6-10(16)17/h7-8H,5-6H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyCDSZFSHBPBNINA-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.56
Rot. Bonds7

About 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 60721401) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID60721401
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)(C)NC(=O)C(C)Sc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H20N2O3S2/c1-5-13(3,4)15-11(18)8(2)20-12-14-9(7-19-12)6-10(16)17/h7-8H,5-6H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyCDSZFSHBPBNINA-UHFFFAOYSA-N
XLogP2.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708918
(2R)-N-tert-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 40707204
ethyl 2-[2-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 46824865
4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149425
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
ethyl 2-[2-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8545965
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
N-(2-methylbutan-2-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
CID 75379262
ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3964013
2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708935
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395373
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 60721401) is 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid is CCC(C)(C)NC(=O)C(C)Sc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CDSZFSHBPBNINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-5-13(3,4)15-11(18)8(2)20-12-14-9(7-19-12)6-10(16)17/h7-8H,5-6H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 316.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 60721401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).