4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid

C17H20N2O6S — CID 70089773

IUPAC4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H]1CSCN1C(C)=O
InChIInChI=1S/C17H20N2O6S/c1-10(20)19-9-26-8-14(19)15(21)18-13(17(24)25-2)7-11-3-5-12(6-4-11)16(22)23/h3-6,13-14H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyRHHIDXQYQCKXFL-UONOGXRCSA-N
MW380.42 g/mol
LogP0.51
Rot. Bonds6

About 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid

4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid (PubChem CID 70089773) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
PubChem CID70089773
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H]1CSCN1C(C)=O
InChIInChI=1S/C17H20N2O6S/c1-10(20)19-9-26-8-14(19)15(21)18-13(17(24)25-2)7-11-3-5-12(6-4-11)16(22)23/h3-6,13-14H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyRHHIDXQYQCKXFL-UONOGXRCSA-N
XLogP0.51
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 70077789
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 23440134
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 20614703
methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887563
methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455337
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
3-acetyl-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 51093664
(4S)-3-acetyl-1,3-thiazolidine-4-carboxylic acid;(2S)-2-amino-3-(4-phenylmethoxycarbonylphenyl)propanoic acid
CID 159353588
N-butan-2-yl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 60609336
CID 53495893
CID 53495893

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid (CID 70089773) is 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid is COC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H]1CSCN1C(C)=O.
What is the InChIKey of 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid?
The InChIKey is RHHIDXQYQCKXFL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-10(20)19-9-26-8-14(19)15(21)18-13(17(24)25-2)7-11-3-5-12(6-4-11)16(22)23/h3-6,13-14H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid?
4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid has a molecular weight of 380.42 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid is sourced from PubChem (CID 70089773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).