4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid

C26H30N2O5 — CID 178198425

IUPAC4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O5/c29-24(30)13-6-14-27-25(31)18-12-5-7-17(18)15-28-26(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,17-18,23H,5-7,12-16H2,(H,27,31)(H,28,32)(H,29,30)/t17-,18-/m0/s1
InChIKeyVUHUXWZYEXOXJK-ROUUACIJSA-N
MW450.54 g/mol
LogP3.92
Rot. Bonds9

About 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid

4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid (PubChem CID 178198425) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
PubChem CID178198425
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O5/c29-24(30)13-6-14-27-25(31)18-12-5-7-17(18)15-28-26(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,17-18,23H,5-7,12-16H2,(H,27,31)(H,28,32)(H,29,30)/t17-,18-/m0/s1
InChIKeyVUHUXWZYEXOXJK-ROUUACIJSA-N
XLogP3.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid
CID 178199406
6-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178195515
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]hexanoic acid
CID 178192367
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178191909
cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178198337
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
CID 178193517
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
1-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 165468000

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid (CID 178198425) is 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid?
The InChIKey is VUHUXWZYEXOXJK-ROUUACIJSA-N. The full InChI is InChI=1S/C26H30N2O5/c29-24(30)13-6-14-27-25(31)18-12-5-7-17(18)15-28-26(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,17-18,23H,5-7,12-16H2,(H,27,31)(H,28,32)(H,29,30)/t17-,18-/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid?
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid has a molecular weight of 450.54 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 178198425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).