4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid

C14H23N3O3S — CID 107474465

IUPAC4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCC(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1nccs1
InChIInChI=1S/C14H23N3O3S/c1-9(11-15-5-6-21-11)17-13(20)16-8-10(12(18)19)7-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyISOMOESUPGLQRR-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.64
Rot. Bonds6

About 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid

4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid (PubChem CID 107474465) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
PubChem CID107474465
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCC(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1nccs1
InChIInChI=1S/C14H23N3O3S/c1-9(11-15-5-6-21-11)17-13(20)16-8-10(12(18)19)7-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyISOMOESUPGLQRR-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65224155
2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474702
4,4-dimethyl-2-[[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106215800
2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373012
2-hydroxy-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 130693463
1-[(1-ethylcyclobutyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 96535038
1-[[1-(dimethylamino)cyclohexyl]methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95758195
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
1-[(1S)-1-(2-methylphenyl)ethyl]-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 97312027
2-(aminomethyl)-2-ethyl-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide
CID 113308977
2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 113387472

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid (CID 107474465) is 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid is CC(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1nccs1.
What is the InChIKey of 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is ISOMOESUPGLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(11-15-5-6-21-11)17-13(20)16-8-10(12(18)19)7-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 107474465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).