2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid

C22H23NO4S — CID 17040197

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCSCC1
InChIInChI=1S/C22H23NO4S/c24-20(25)13-22(9-11-28-12-10-22)23-21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25)
InChIKeyMOZSRIGQQHPMTM-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid (PubChem CID 17040197) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid
PubChem CID17040197
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCSCC1
InChIInChI=1S/C22H23NO4S/c24-20(25)13-22(9-11-28-12-10-22)23-21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25)
InChIKeyMOZSRIGQQHPMTM-UHFFFAOYSA-N
XLogP4.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
CID 178196369
2-[1-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]cyclopropyl]acetic acid
CID 178195834
9H-fluoren-9-ylmethyl N-[3-(hydroxymethyl)oxolan-3-yl]carbamate
CID 130950344
3-[[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutyl]acetyl]amino]cyclobutane-1-carboxylic acid
CID 165494887
2-[1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexyl]acetic acid
CID 165459469
2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid
CID 165446516
2-[1-[[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]cyclopentyl]acetic acid
CID 165458399
4-[[[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 165446570
trans-(1S,2R)-2-[[[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178196733
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
trans-(1R,2S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 23397419
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid (CID 17040197) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid is O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCSCC1.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid?
The InChIKey is MOZSRIGQQHPMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c24-20(25)13-22(9-11-28-12-10-22)23-21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25).
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid has a molecular weight of 397.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid is sourced from PubChem (CID 17040197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).