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

C16H19N3O3S — CID 122001267

IUPAC3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(C)CCC(=O)O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19N3O3S/c1-11(17-16(22)19(2)9-8-14(20)21)15-18-13(10-23-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVICJEMWTMISVMM-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.99
Rot. Bonds6

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

3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 122001267) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
PubChem CID122001267
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(C)CCC(=O)O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19N3O3S/c1-11(17-16(22)19(2)9-8-14(20)21)15-18-13(10-23-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVICJEMWTMISVMM-UHFFFAOYSA-N
XLogP2.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-diethyl-3-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 95760758
8-oxo-N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]nonanamide
CID 97089517
3-amino-2-methyl-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 120500624
4-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673541
3-[methyl-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 122006749
2-(cyclopropylmethylamino)-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 119778952
2-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119184553
1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
CID 122006908
3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122004708
3-[methyl-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122074952
(2R)-2-(cyclopropylmethoxy)-N-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 95291640

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid (CID 122001267) is 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid is CC(NC(=O)N(C)CCC(=O)O)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is VICJEMWTMISVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11(17-16(22)19(2)9-8-14(20)21)15-18-13(10-23-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122001267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).