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

C22H20N2O4 — CID 103708395

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(NC(Cc1cc[nH]c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O4/c25-21(26)20(11-14-9-10-23-12-14)24-22(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,23H,11,13H2,(H,24,27)(H,25,26)
InChIKeyQDDIKVNUBOXYKQ-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.55
Rot. Bonds6

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid (PubChem CID 103708395) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid
PubChem CID103708395
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(NC(Cc1cc[nH]c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O4/c25-21(26)20(11-14-9-10-23-12-14)24-22(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,23H,11,13H2,(H,24,27)(H,25,26)
InChIKeyQDDIKVNUBOXYKQ-UHFFFAOYSA-N
XLogP3.55
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid (CID 103708395) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid is O=C(NC(Cc1cc[nH]c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid?
The InChIKey is QDDIKVNUBOXYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-21(26)20(11-14-9-10-23-12-14)24-22(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,23H,11,13H2,(H,24,27)(H,25,26).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 103708395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).