3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C22H18ClNO4S — CID 103666211

IUPAC3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(Cl)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H18ClNO4S/c23-20-10-9-13(29-20)11-19(21(25)26)24-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18-19H,11-12H2,(H,24,27)(H,25,26)
InChIKeyPFKCQTDHGFPRNP-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.94
Rot. Bonds6

About 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103666211) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103666211
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(Cl)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H18ClNO4S/c23-20-10-9-13(29-20)11-19(21(25)26)24-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18-19H,11-12H2,(H,24,27)(H,25,26)
InChIKeyPFKCQTDHGFPRNP-UHFFFAOYSA-N
XLogP4.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(dimethylamino)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882961
3-(5-benzylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882739
3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 102841304
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882764
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103666211) is 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(Cl)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is PFKCQTDHGFPRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-20-10-9-13(29-20)11-19(21(25)26)24-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18-19H,11-12H2,(H,24,27)(H,25,26).
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 427.91 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103666211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).