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

C27H24N2O5 — CID 178195730

IUPAC2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O5/c30-25(29-24-12-6-5-11-21(24)26(31)32)22-13-16(22)14-28-27(33)34-15-23-19-9-3-1-7-17(19)18-8-2-4-10-20(18)23/h1-12,16,22-23H,13-15H2,(H,28,33)(H,29,30)(H,31,32)/t16-,22-/m0/s1
InChIKeyUUBYYEGLCRXZKI-AOMKIAJQSA-N
MW456.50 g/mol
LogP4.50
Rot. Bonds7

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

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 178195730) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID178195730
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O5/c30-25(29-24-12-6-5-11-21(24)26(31)32)22-13-16(22)14-28-27(33)34-15-23-19-9-3-1-7-17(19)18-8-2-4-10-20(18)23/h1-12,16,22-23H,13-15H2,(H,28,33)(H,29,30)(H,31,32)/t16-,22-/m0/s1
InChIKeyUUBYYEGLCRXZKI-AOMKIAJQSA-N
XLogP4.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid
CID 178195587
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 178195420
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
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 178198967
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
CID 178195933

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid (CID 178195730) is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is UUBYYEGLCRXZKI-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H24N2O5/c30-25(29-24-12-6-5-11-21(24)26(31)32)22-13-16(22)14-28-27(33)34-15-23-19-9-3-1-7-17(19)18-8-2-4-10-20(18)23/h1-12,16,22-23H,13-15H2,(H,28,33)(H,29,30)(H,31,32)/t16-,22-/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid?
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 178195730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).