2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid

C23H26N2O5S — CID 155892361

IUPAC2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H26N2O5S/c1-31-13-11-20(22(27)28)25-21(26)10-12-24-23(29)30-14-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-20H,10-14H2,1H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyWIXFBCNRVVBCBD-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.24
Rot. Bonds10

About 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 155892361) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID155892361
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H26N2O5S/c1-31-13-11-20(22(27)28)25-21(26)10-12-24-23(29)30-14-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-20H,10-14H2,1H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyWIXFBCNRVVBCBD-UHFFFAOYSA-N
XLogP3.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 165485681
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid
CID 165494687
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
2-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methylhexanoyl]amino]butanoic acid
CID 165480760
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
4-[[1-(ethylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 166964497
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid (CID 155892361) is 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is WIXFBCNRVVBCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-31-13-11-20(22(27)28)25-21(26)10-12-24-23(29)30-14-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-20H,10-14H2,1H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid?
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 442.54 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 155892361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).