2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid

C26H23N5O4S — CID 113235967

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESO=C(NC(CSCc1nnnn1-c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23N5O4S/c32-25(33)23(15-36-16-24-28-29-30-31(24)17-8-2-1-3-9-17)27-26(34)35-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,34)(H,32,33)
InChIKeyLGRXFAAKPYNWBS-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.89
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 113235967) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID113235967
Molecular FormulaC26H23N5O4S
Molecular Weight501.57 g/mol
Exact Mass501.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESO=C(NC(CSCc1nnnn1-c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23N5O4S/c32-25(33)23(15-36-16-24-28-29-30-31(24)17-8-2-1-3-9-17)27-26(34)35-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,34)(H,32,33)
InChIKeyLGRXFAAKPYNWBS-UHFFFAOYSA-N
XLogP3.89
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid with MolForge

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Related Compounds

(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
CID 68760719
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid (CID 113235967) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid is O=C(NC(CSCc1nnnn1-c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is LGRXFAAKPYNWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S/c32-25(33)23(15-36-16-24-28-29-30-31(24)17-8-2-1-3-9-17)27-26(34)35-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,34)(H,32,33).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 501.57 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 113235967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).