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

C27H30N2O5S — CID 178191937

IUPAC3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)N1CSCC1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5S/c30-25(29-16-35-15-24(29)26(31)32)18-8-2-1-7-17(18)13-28-27(33)34-14-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,17-18,23-24H,1-2,7-8,13-16H2,(H,28,33)(H,31,32)/t17-,18-,24?/m0/s1
InChIKeyPJRZJJPXCWJUFZ-PJTPHUNSSA-N
MW494.61 g/mol
LogP4.32
Rot. Bonds6

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

3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 178191937) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID178191937
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)N1CSCC1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5S/c30-25(29-16-35-15-24(29)26(31)32)18-8-2-1-7-17(18)13-28-27(33)34-14-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,17-18,23-24H,1-2,7-8,13-16H2,(H,28,33)(H,31,32)/t17-,18-,24?/m0/s1
InChIKeyPJRZJJPXCWJUFZ-PJTPHUNSSA-N
XLogP4.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 178192523
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
2-[(2R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178191195
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid
CID 178193725
(2S,3S)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178195679
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]piperidine-3-carboxylic acid
CID 178192335
(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178198849
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-methylpiperidine-2-carboxylic acid
CID 178195545
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 178191937) is 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid is O=C(NC[C@@H]1CCCC[C@@H]1C(=O)N1CSCC1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PJRZJJPXCWJUFZ-PJTPHUNSSA-N. The full InChI is InChI=1S/C27H30N2O5S/c30-25(29-16-35-15-24(29)26(31)32)18-8-2-1-7-17(18)13-28-27(33)34-14-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,17-18,23-24H,1-2,7-8,13-16H2,(H,28,33)(H,31,32)/t17-,18-,24?/m0/s1.
What are the key properties of 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 494.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 178191937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).