methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate

C15H17N3O3S — CID 87797720

IUPACmethyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C[C@H](C)c2ccccc2N)n1
InChIInChI=1S/C15H17N3O3S/c1-9(10-5-3-4-6-11(10)16)7-13(19)18-15-17-12(8-22-15)14(20)21-2/h3-6,8-9H,7,16H2,1-2H3,(H,17,18,19)/t9-/m0/s1
InChIKeyPFRCMVWWKVQBEI-VIFPVBQESA-N
MW319.39 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 87797720) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID87797720
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C[C@H](C)c2ccccc2N)n1
InChIInChI=1S/C15H17N3O3S/c1-9(10-5-3-4-6-11(10)16)7-13(19)18-15-17-12(8-22-15)14(20)21-2/h3-6,8-9H,7,16H2,1-2H3,(H,17,18,19)/t9-/m0/s1
InChIKeyPFRCMVWWKVQBEI-VIFPVBQESA-N
XLogP2.64
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate 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

methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 38987354
2-(3-methylbutanoylamino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46113593
ethyl 2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80568153
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46458902
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate
CID 153387484
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
4-(2-aminophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 84560731
methyl 2-(1-thiophen-2-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113307165
methyl 2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550709
methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate (CID 87797720) is methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C[C@H](C)c2ccccc2N)n1.
What is the InChIKey of methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is PFRCMVWWKVQBEI-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9(10-5-3-4-6-11(10)16)7-13(19)18-15-17-12(8-22-15)14(20)21-2/h3-6,8-9H,7,16H2,1-2H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87797720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).