2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C13H17N3O3S2 — CID 60708935

IUPAC2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H17N3O3S2/c1-8(2)13(3,7-14)16-10(17)6-21-12-15-9(5-20-12)4-11(18)19/h5,8H,4,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOQLGRJHYXBUIRH-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.92
Rot. Bonds7

About 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 60708935) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID60708935
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H17N3O3S2/c1-8(2)13(3,7-14)16-10(17)6-21-12-15-9(5-20-12)4-11(18)19/h5,8H,4,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOQLGRJHYXBUIRH-UHFFFAOYSA-N
XLogP1.92
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7837077
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395373
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4006654
2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395473
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2469190
2-[2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708806
2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395772
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2667946
2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60721401

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 60708935) is 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is CC(C)C(C)(C#N)NC(=O)CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OQLGRJHYXBUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-8(2)13(3,7-14)16-10(17)6-21-12-15-9(5-20-12)4-11(18)19/h5,8H,4,6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 327.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 60708935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).