(4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid

C33H36N2O7S — CID 127239865

IUPAC(4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C(c2ccc(OC)cc2OC)SC[C@H]1C(=O)O
InChIInChI=1S/C33H36N2O7S/c1-5-19(2)29(34-33(39)42-17-26-23-12-8-6-10-21(23)22-11-7-9-13-24(22)26)30(36)35-27(32(37)38)18-43-31(35)25-15-14-20(40-3)16-28(25)41-4/h6-16,19,26-27,29,31H,5,17-18H2,1-4H3,(H,34,39)(H,37,38)/t19-,27-,29-,31?/m0/s1
InChIKeyVNNRMQRPFIOAPS-TWWQRYCMSA-N
MW604.73 g/mol
LogP5.68
Rot. Bonds10

About (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 127239865) has the molecular formula C33H36N2O7S and a molecular weight of 604.73 g/mol. Its IUPAC name is (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID127239865
Molecular FormulaC33H36N2O7S
Molecular Weight604.73 g/mol
Exact Mass604.22
IUPAC Name(4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C(c2ccc(OC)cc2OC)SC[C@H]1C(=O)O
InChIInChI=1S/C33H36N2O7S/c1-5-19(2)29(34-33(39)42-17-26-23-12-8-6-10-21(23)22-11-7-9-13-24(22)26)30(36)35-27(32(37)38)18-43-31(35)25-15-14-20(40-3)16-28(25)41-4/h6-16,19,26-27,29,31H,5,17-18H2,1-4H3,(H,34,39)(H,37,38)/t19-,27-,29-,31?/m0/s1
InChIKeyVNNRMQRPFIOAPS-TWWQRYCMSA-N
XLogP5.68
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 12967894
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid
CID 127255452
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
(5R)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 154573826
(4R,5S)-3-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 133268509
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
3-(9H-fluoren-9-ylmethoxycarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 165476474

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 127239865) is (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C(c2ccc(OC)cc2OC)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VNNRMQRPFIOAPS-TWWQRYCMSA-N. The full InChI is InChI=1S/C33H36N2O7S/c1-5-19(2)29(34-33(39)42-17-26-23-12-8-6-10-21(23)22-11-7-9-13-24(22)26)30(36)35-27(32(37)38)18-43-31(35)25-15-14-20(40-3)16-28(25)41-4/h6-16,19,26-27,29,31H,5,17-18H2,1-4H3,(H,34,39)(H,37,38)/t19-,27-,29-,31?/m0/s1.
What are the key properties of (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 604.73 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2,4-dimethoxyphenyl)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 127239865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).