4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid

C25H22N2O5 — CID 66966516

IUPAC4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O5/c28-18(13-26-17-11-9-16(10-12-17)24(29)30)14-27-25(31)32-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23,26H,13-15H2,(H,27,31)(H,29,30)
InChIKeyCHCPIILQIZRSPE-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.90
Rot. Bonds8

About 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid

4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid (PubChem CID 66966516) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid
PubChem CID66966516
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O5/c28-18(13-26-17-11-9-16(10-12-17)24(29)30)14-27-25(31)32-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23,26H,13-15H2,(H,27,31)(H,29,30)
InChIKeyCHCPIILQIZRSPE-UHFFFAOYSA-N
XLogP3.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid with MolForge

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Related Compounds

3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid
CID 132530079
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
CID 163894219
9H-fluoren-9-ylmethyl N-[4-(tert-butylcarbamoyl)phenyl]carbamate
CID 90337303
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid (CID 66966516) is 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid is O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid?
The InChIKey is CHCPIILQIZRSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-18(13-26-17-11-9-16(10-12-17)24(29)30)14-27-25(31)32-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23,26H,13-15H2,(H,27,31)(H,29,30).
What are the key properties of 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid?
4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid has a molecular weight of 430.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 66966516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).