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'}

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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).