3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid

C23H22F2N2O5 — CID 178195506

IUPAC3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22F2N2O5/c24-23(25,21(29)30)12-27-20(28)18-9-13(18)10-26-22(31)32-11-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-19H,9-12H2,(H,26,31)(H,27,28)(H,29,30)/t13-,18-/m0/s1
InChIKeyLUWYFPZPZKNEOF-UGSOOPFHSA-N
MW444.43 g/mol
LogP3.00
Rot. Bonds8

About 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid

3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid (PubChem CID 178195506) has the molecular formula C23H22F2N2O5 and a molecular weight of 444.43 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
PubChem CID178195506
Molecular FormulaC23H22F2N2O5
Molecular Weight444.43 g/mol
Exact Mass444.15
IUPAC Name3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22F2N2O5/c24-23(25,21(29)30)12-27-20(28)18-9-13(18)10-26-22(31)32-11-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-19H,9-12H2,(H,26,31)(H,27,28)(H,29,30)/t13-,18-/m0/s1
InChIKeyLUWYFPZPZKNEOF-UGSOOPFHSA-N
XLogP3.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178191914
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-methylpentanoic acid
CID 178192510
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
2-cyclopropyl-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178191789
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 178198967
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
6-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178195515
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid (CID 178195506) is 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is LUWYFPZPZKNEOF-UGSOOPFHSA-N. The full InChI is InChI=1S/C23H22F2N2O5/c24-23(25,21(29)30)12-27-20(28)18-9-13(18)10-26-22(31)32-11-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-19H,9-12H2,(H,26,31)(H,27,28)(H,29,30)/t13-,18-/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid?
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 444.43 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 178195506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).