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

C10H14N2O3S — CID 115731374

IUPAC2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-7(10(14)15)4-11-9(13)3-2-8-5-16-6-12-8/h5-7H,2-4H2,1H3,(H,11,13)(H,14,15)
InChIKeyHUEUVDICFKWNSW-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.91
Rot. Bonds6

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

2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (PubChem CID 115731374) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
PubChem CID115731374
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-7(10(14)15)4-11-9(13)3-2-8-5-16-6-12-8/h5-7H,2-4H2,1H3,(H,11,13)(H,14,15)
InChIKeyHUEUVDICFKWNSW-UHFFFAOYSA-N
XLogP0.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
CID 119252885
2-methyl-3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669220
N-[2-(methylamino)ethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 119501389
2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119249357
tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 97254652
N-prop-2-enyl-3-(1,3-thiazol-4-yl)propanamide
CID 110679374
2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119245539
2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241610
5-amino-4-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pentanamide
CID 82688020
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931
N-[(2-methylphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
CID 110679397
N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 96517723

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (CID 115731374) is 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is CC(CNC(=O)CCc1cscn1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is HUEUVDICFKWNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(10(14)15)4-11-9(13)3-2-8-5-16-6-12-8/h5-7H,2-4H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 115731374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).