(2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid

C24H27NO5 — CID 11036994

IUPAC(2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid
SMILESCCC[C@H]1O[C@H](C(=O)O)CC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H27NO5/c1-2-7-21-20(12-13-22(30-21)23(26)27)25-24(28)29-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-22H,2,7,12-14H2,1H3,(H,25,28)(H,26,27)/t20-,21+,22-/m0/s1
InChIKeyWVVKXPWWFIUQOA-BDTNDASRSA-N
MW409.48 g/mol
LogP4.33
Rot. Bonds6

About (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid

(2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid (PubChem CID 11036994) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid
PubChem CID11036994
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid
SMILESCCC[C@H]1O[C@H](C(=O)O)CC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H27NO5/c1-2-7-21-20(12-13-22(30-21)23(26)27)25-24(28)29-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-22H,2,7,12-14H2,1H3,(H,25,28)(H,26,27)/t20-,21+,22-/m0/s1
InChIKeyWVVKXPWWFIUQOA-BDTNDASRSA-N
XLogP4.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
(2R,5S)-5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]oxolane-2-carboxylic acid
CID 10523885
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219
2-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 165449157
9H-fluoren-9-ylmethyl N-(oxolan-3-yl)carbamate
CID 166803824
9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130689635
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
(3R,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-2,2,6,6-tetramethylpiperidine-3-carboxylic acid
CID 46781668
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid?
The IUPAC name of (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid (CID 11036994) is (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid?
The canonical SMILES for (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid is CCC[C@H]1O[C@H](C(=O)O)CC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid?
The InChIKey is WVVKXPWWFIUQOA-BDTNDASRSA-N. The full InChI is InChI=1S/C24H27NO5/c1-2-7-21-20(12-13-22(30-21)23(26)27)25-24(28)29-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-22H,2,7,12-14H2,1H3,(H,25,28)(H,26,27)/t20-,21+,22-/m0/s1.
What are the key properties of (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid?
(2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid is sourced from PubChem (CID 11036994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).