5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

C14H23N3O3S — CID 82014725

IUPAC5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H23N3O3S/c1-9(5-6-11(18)19)7-15-12(20)17-13-16-10(8-21-13)14(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyWLODRXKLKIQSLU-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.06
Rot. Bonds6

About 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82014725) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82014725
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H23N3O3S/c1-9(5-6-11(18)19)7-15-12(20)17-13-16-10(8-21-13)14(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyWLODRXKLKIQSLU-UHFFFAOYSA-N
XLogP3.06
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 6465782
5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 82009749
4-methyl-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 82684188
3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074704
4-methyl-5-(thiophen-3-ylcarbamoylamino)pentanoic acid
CID 82014771
(2R)-2-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)propanamide
CID 78973521
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-chloropropanamide
CID 60650220
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 78780585
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(ethylamino)butanamide
CID 55121500
4-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 82014749
4-methyl-5-[(6-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 82015110
6-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylhexanamide
CID 65292225

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (CID 82014725) is 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is WLODRXKLKIQSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(5-6-11(18)19)7-15-12(20)17-13-16-10(8-21-13)14(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 313.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82014725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).