2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid

C27H23NO4S — CID 170881817

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)sc2ccccc12
InChIInChI=1S/C27H23NO4S/c1-16-17-8-6-7-13-24(17)33-25(16)14-23(26(29)30)28-27(31)32-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyLFYOQMZHXLXLNL-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.74
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid (PubChem CID 170881817) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid
PubChem CID170881817
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)sc2ccccc12
InChIInChI=1S/C27H23NO4S/c1-16-17-8-6-7-13-24(17)33-25(16)14-23(26(29)30)28-27(31)32-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyLFYOQMZHXLXLNL-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
3-[5-(dimethylamino)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882961
3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882411
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666211
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
3-(5-benzylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882739

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid (CID 170881817) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid is Cc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)sc2ccccc12.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is LFYOQMZHXLXLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-16-17-8-6-7-13-24(17)33-25(16)14-23(26(29)30)28-27(31)32-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 457.55 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 170881817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).