2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid

C11H16N2O3S — CID 119249357

IUPAC2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-11(2,10(15)16)6-12-9(14)4-3-8-5-17-7-13-8/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGBHIIXDHJRSYDY-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.30
Rot. Bonds6

About 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid

2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (PubChem CID 119249357) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
PubChem CID119249357
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-11(2,10(15)16)6-12-9(14)4-3-8-5-17-7-13-8/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGBHIIXDHJRSYDY-UHFFFAOYSA-N
XLogP1.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(methylamino)ethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 119501389
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241610
N-prop-2-enyl-3-(1,3-thiazol-4-yl)propanamide
CID 110679374
tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 97254652
2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 75429105
3-(4-tert-butylphenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
CID 110624727
4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
CID 119252885
N-[(2-methylphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
CID 110679397
N-tert-butyl-4-[3-(1,3-thiazol-4-yl)propanoyl]piperazine-1-carboxamide
CID 91648931
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
2-[methyl-[3-(1,3-thiazol-4-yl)propanoyl]amino]acetic acid
CID 115729778

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (CID 119249357) is 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is CC(C)(CNC(=O)CCc1cscn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is GBHIIXDHJRSYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2,10(15)16)6-12-9(14)4-3-8-5-17-7-13-8/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119249357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).