2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid

C16H20N2O2S — CID 82310044

IUPAC2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
SMILESCC(CN(c1nc(-c2ccccc2)cs1)C(C)C)C(=O)O
InChIInChI=1S/C16H20N2O2S/c1-11(2)18(9-12(3)15(19)20)16-17-14(10-21-16)13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,19,20)
InChIKeyCMIGRYIWBVHBNR-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.75
Rot. Bonds6

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

2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid (PubChem CID 82310044) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
PubChem CID82310044
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
SMILESCC(CN(c1nc(-c2ccccc2)cs1)C(C)C)C(=O)O
InChIInChI=1S/C16H20N2O2S/c1-11(2)18(9-12(3)15(19)20)16-17-14(10-21-16)13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,19,20)
InChIKeyCMIGRYIWBVHBNR-UHFFFAOYSA-N
XLogP3.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573
3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647617
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
2-methyl-3-[naphthalen-1-yl(propan-2-yl)amino]propanoic acid
CID 82318728
2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 133370528
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
CID 116967222
(2R)-4-amino-4-hydroxyimino-N,2-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 173467340
2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid
CID 122111519
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-(2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)anilino)-N-propan-2-ylacetamide
CID 46137583
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid (CID 82310044) is 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid is CC(CN(c1nc(-c2ccccc2)cs1)C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is CMIGRYIWBVHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11(2)18(9-12(3)15(19)20)16-17-14(10-21-16)13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid?
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 304.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 82310044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).