(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid

C23H26N2O7S — CID 159353588

IUPAC(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid
SMILESCC(=O)N1CSC[C@@H]1C(=O)O.N[C@@H](Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H17NO4.C6H9NO3S/c18-15(16(19)20)10-12-6-8-14(9-7-12)17(21)22-11-13-4-2-1-3-5-13;1-4(8)7-3-11-2-5(7)6(9)10/h1-9,15H,10-11,18H2,(H,19,20);5H,2-3H2,1H3,(H,9,10)/t15-;5-/m01/s1
InChIKeyLHQDTUAJAMVOPV-KXJCQHKUSA-N
MW474.54 g/mol
LogP1.99
Rot. Bonds7

About (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid

(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid (PubChem CID 159353588) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid
PubChem CID159353588
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid
SMILESCC(=O)N1CSC[C@@H]1C(=O)O.N[C@@H](Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H17NO4.C6H9NO3S/c18-15(16(19)20)10-12-6-8-14(9-7-12)17(21)22-11-13-4-2-1-3-5-13;1-4(8)7-3-11-2-5(7)6(9)10/h1-9,15H,10-11,18H2,(H,19,20);5H,2-3H2,1H3,(H,9,10)/t15-;5-/m01/s1
InChIKeyLHQDTUAJAMVOPV-KXJCQHKUSA-N
XLogP1.99
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
(4R)-3-(2-amino-4-phenylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104984151
(4R)-3-[(2S)-2-amino-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104984152
4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
CID 82905155
4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 18397279
benzyl 4-acetylbenzoate
CID 590101
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid?
The IUPAC name of (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid (CID 159353588) is (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid?
The canonical SMILES for (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid is CC(=O)N1CSC[C@@H]1C(=O)O.N[C@@H](Cc1ccc(C(=O)OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid?
The InChIKey is LHQDTUAJAMVOPV-KXJCQHKUSA-N. The full InChI is InChI=1S/C17H17NO4.C6H9NO3S/c18-15(16(19)20)10-12-6-8-14(9-7-12)17(21)22-11-13-4-2-1-3-5-13;1-4(8)7-3-11-2-5(7)6(9)10/h1-9,15H,10-11,18H2,(H,19,20);5H,2-3H2,1H3,(H,9,10)/t15-;5-/m01/s1.
What are the key properties of (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid?
(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid has a molecular weight of 474.54 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 159353588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).