6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid

C14H23N3O3S — CID 65287206

IUPAC6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid
SMILESCc1nc(NC(=O)NCCC(C)(C)CCC(=O)O)sc1C
InChIInChI=1S/C14H23N3O3S/c1-9-10(2)21-13(16-9)17-12(20)15-8-7-14(3,4)6-5-11(18)19/h5-8H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyUEKJAPSTPLQZGK-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.16
Rot. Bonds7

About 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid

6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287206) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid
PubChem CID65287206
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid
SMILESCc1nc(NC(=O)NCCC(C)(C)CCC(=O)O)sc1C
InChIInChI=1S/C14H23N3O3S/c1-9-10(2)21-13(16-9)17-12(20)15-8-7-14(3,4)6-5-11(18)19/h5-8H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyUEKJAPSTPLQZGK-UHFFFAOYSA-N
XLogP3.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4,4-dimethylhexanoic acid
CID 65284896
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 62048897
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108864824
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801430
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109875
4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
4,4-dimethyl-6-(propan-2-ylcarbamoylamino)hexanoic acid
CID 65284966
2-[[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pentanoic acid
CID 65223400
4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 65285527
N-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 18128642
6-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-4,4-dimethylhexanoic acid
CID 65287278

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid (CID 65287206) is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid is Cc1nc(NC(=O)NCCC(C)(C)CCC(=O)O)sc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid?
The InChIKey is UEKJAPSTPLQZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9-10(2)21-13(16-9)17-12(20)15-8-7-14(3,4)6-5-11(18)19/h5-8H2,1-4H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid?
6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid has a molecular weight of 313.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).