4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid

C27H30N2O5S — CID 178191565

IUPAC4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](CC(=O)N2CCSCC2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5S/c30-25(29-11-12-35-16-24(29)26(31)32)14-17-9-10-18(13-17)28-27(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,17-18,23-24H,9-16H2,(H,28,33)(H,31,32)/t17-,18+,24?/m0/s1
InChIKeyPPPCHQUMVAXXMF-ZKIJEIRCSA-N
MW494.61 g/mol
LogP4.11
Rot. Bonds6

About 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid

4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 178191565) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid
PubChem CID178191565
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](CC(=O)N2CCSCC2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5S/c30-25(29-11-12-35-16-24(29)26(31)32)14-17-9-10-18(13-17)28-27(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,17-18,23-24H,9-16H2,(H,28,33)(H,31,32)/t17-,18+,24?/m0/s1
InChIKeyPPPCHQUMVAXXMF-ZKIJEIRCSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]morpholine-2-carboxylic acid
CID 178192677
cis-(1S,3R)-3-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 178193480
3-ethyl-1-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]azetidine-3-carboxylic acid
CID 178202480
4-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 178193153
9H-fluoren-9-ylmethyl N-[(1S,3R)-3-(bromomethyl)cyclopentyl]carbamate
CID 167727172
1-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]cyclobutane-1-carboxylic acid
CID 178191271
3-[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 178192523
2-[(1S,3R)-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]amino]cyclopentyl]acetic acid
CID 178192400
(2S)-3-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-2-hydroxypropanoic acid
CID 178193478
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403
(2S)-4-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-2-hydroxybutanoic acid
CID 178198507
2-[2-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]ethoxy]acetic acid
CID 178192454

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid (CID 178191565) is 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid is O=C(N[C@@H]1CC[C@H](CC(=O)N2CCSCC2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is PPPCHQUMVAXXMF-ZKIJEIRCSA-N. The full InChI is InChI=1S/C27H30N2O5S/c30-25(29-11-12-35-16-24(29)26(31)32)14-17-9-10-18(13-17)28-27(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,17-18,23-24H,9-16H2,(H,28,33)(H,31,32)/t17-,18+,24?/m0/s1.
What are the key properties of 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid?
4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 494.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 178191565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).