3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid

C14H15N3O3S — CID 63825576

IUPAC3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCc1cscn1)c1ccccc1
InChIInChI=1S/C14H15N3O3S/c18-13(19)6-12(10-4-2-1-3-5-10)17-14(20)15-7-11-8-21-9-16-11/h1-5,8-9,12H,6-7H2,(H,18,19)(H2,15,17,20)
InChIKeyNDBXIVLKWRIIMK-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.16
Rot. Bonds6

About 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid

3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid (PubChem CID 63825576) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
PubChem CID63825576
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCc1cscn1)c1ccccc1
InChIInChI=1S/C14H15N3O3S/c18-13(19)6-12(10-4-2-1-3-5-10)17-14(20)15-7-11-8-21-9-16-11/h1-5,8-9,12H,6-7H2,(H,18,19)(H2,15,17,20)
InChIKeyNDBXIVLKWRIIMK-UHFFFAOYSA-N
XLogP2.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-3-hydroxy-1-phenylpropyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111454997
3-amino-3-phenyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 63824817
2-[2-(1,3-thiazol-4-ylmethylcarbamoylamino)phenyl]acetic acid
CID 63825227
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
3,3,3-trifluoro-1-phenyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 55150406
3,3-dimethyl-1-phenyl-N-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 61168873
(2R)-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]-2-phenylbutanamide
CID 92883121
3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825574
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111119591
1-[(1S)-1-(2,4-difluorophenyl)butyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 97224466

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid (CID 63825576) is 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid is O=C(O)CC(NC(=O)NCc1cscn1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is NDBXIVLKWRIIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)6-12(10-4-2-1-3-5-10)17-14(20)15-7-11-8-21-9-16-11/h1-5,8-9,12H,6-7H2,(H,18,19)(H2,15,17,20).
What are the key properties of 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 63825576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).