3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C26H22F2N2O5 — CID 165459487

IUPAC3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCc1ccc(C(=O)NCC(F)(F)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F2N2O5/c27-26(28,24(32)33)15-30-23(31)17-11-9-16(10-12-17)13-29-25(34)35-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,29,34)(H,30,31)(H,32,33)
InChIKeyWPPQMBWYSCDPDY-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.18
Rot. Bonds8

About 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 165459487) has the molecular formula C26H22F2N2O5 and a molecular weight of 480.47 g/mol. Its IUPAC name is 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID165459487
Molecular FormulaC26H22F2N2O5
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Name3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCc1ccc(C(=O)NCC(F)(F)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F2N2O5/c27-26(28,24(32)33)15-30-23(31)17-11-9-16(10-12-17)13-29-25(34)35-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,29,34)(H,30,31)(H,32,33)
InChIKeyWPPQMBWYSCDPDY-UHFFFAOYSA-N
XLogP4.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 165459487) is 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid is O=C(NCc1ccc(C(=O)NCC(F)(F)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is WPPQMBWYSCDPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O5/c27-26(28,24(32)33)15-30-23(31)17-11-9-16(10-12-17)13-29-25(34)35-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 480.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165459487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).