3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid

C23H21N3O5S — CID 174574062

IUPAC3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid
SMILES[H]/N=C(\C(=O)OCc1ccccc1)[C@H](CC)C(=O)Nc1ncc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C23H21N3O5S/c1-2-17(19(24)22(30)31-13-14-7-4-3-5-8-14)20(27)26-23-25-12-18(32-23)15-9-6-10-16(11-15)21(28)29/h3-12,17,24H,2,13H2,1H3,(H,28,29)(H,25,26,27)/b24-19-/t17-/m0/s1
InChIKeyAMZGWBIDDQPTNL-AOVJEQHFSA-N
MW451.50 g/mol
LogP4.24
Rot. Bonds9

About 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid

3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid (PubChem CID 174574062) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid
PubChem CID174574062
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid
SMILES[H]/N=C(\C(=O)OCc1ccccc1)[C@H](CC)C(=O)Nc1ncc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C23H21N3O5S/c1-2-17(19(24)22(30)31-13-14-7-4-3-5-8-14)20(27)26-23-25-12-18(32-23)15-9-6-10-16(11-15)21(28)29/h3-12,17,24H,2,13H2,1H3,(H,28,29)(H,25,26,27)/b24-19-/t17-/m0/s1
InChIKeyAMZGWBIDDQPTNL-AOVJEQHFSA-N
XLogP4.24
TPSA129.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate
CID 174574026
benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174559342
(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174574020
2-amino-4-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 119956548
(2S)-2-amino-4-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 119720429
3-methyl-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 58033086
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
CID 99783909
ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
CID 86815396

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid (CID 174574062) is 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid is [H]/N=C(\C(=O)OCc1ccccc1)[C@H](CC)C(=O)Nc1ncc(-c2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid?
The InChIKey is AMZGWBIDDQPTNL-AOVJEQHFSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-2-17(19(24)22(30)31-13-14-7-4-3-5-8-14)20(27)26-23-25-12-18(32-23)15-9-6-10-16(11-15)21(28)29/h3-12,17,24H,2,13H2,1H3,(H,28,29)(H,25,26,27)/b24-19-/t17-/m0/s1.
What are the key properties of 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid?
3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid has a molecular weight of 451.50 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid is sourced from PubChem (CID 174574062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).