2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid

C26H29NO5S — CID 103739453

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCOC2(CCSCC2)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H29NO5S/c28-24(29)23(17-9-12-32-26(15-17)10-13-33-14-11-26)27-25(30)31-16-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,17,22-23H,9-16H2,(H,27,30)(H,28,29)
InChIKeyVFWBSTZLABIGFK-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.67
Rot. Bonds5

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid (PubChem CID 103739453) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid
PubChem CID103739453
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCOC2(CCSCC2)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H29NO5S/c28-24(29)23(17-9-12-32-26(15-17)10-13-33-14-11-26)27-25(30)31-16-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,17,22-23H,9-16H2,(H,27,30)(H,28,29)
InChIKeyVFWBSTZLABIGFK-UHFFFAOYSA-N
XLogP4.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(oxetan-3-yl)acetic acid
CID 171934882
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 7146280
2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103739444
(2S)-2-(1-acetylpiperidin-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 154706549
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
CID 135151747
(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 51358311
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
9H-fluoren-9-ylmethyl N-(1-cyclopentyl-2-hydroxyethyl)carbamate
CID 131162320
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-4-methyl-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 170898583
2-cyclopropyl-2-[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]acetic acid
CID 165481898
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid (CID 103739453) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid is O=C(NC(C(=O)O)C1CCOC2(CCSCC2)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid?
The InChIKey is VFWBSTZLABIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c28-24(29)23(17-9-12-32-26(15-17)10-13-33-14-11-26)27-25(30)31-16-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,17,22-23H,9-16H2,(H,27,30)(H,28,29).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid has a molecular weight of 467.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid is sourced from PubChem (CID 103739453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).