3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid

C27H32N2O5 — CID 178193517

IUPAC3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1CCCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-29(15-14-25(30)31)26(32)19-9-3-2-8-18(19)16-28-27(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,18-19,24H,2-3,8-9,14-17H2,1H3,(H,28,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyWFEGGKRAZQVHSJ-OALUTQOASA-N
MW464.56 g/mol
LogP4.26
Rot. Bonds8

About 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid

3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid (PubChem CID 178193517) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
PubChem CID178193517
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1CCCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-29(15-14-25(30)31)26(32)19-9-3-2-8-18(19)16-28-27(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,18-19,24H,2-3,8-9,14-17H2,1H3,(H,28,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyWFEGGKRAZQVHSJ-OALUTQOASA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid
CID 178192112
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
CID 178202939
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
CID 178198425
4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
CID 178199282
2-[cyclopropylmethyl-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]acetic acid
CID 178194077
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]hexanoic acid
CID 178192367
3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid
CID 178199406
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]pentanoic acid
CID 178194052
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193521

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid (CID 178193517) is 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)[C@H]1CCCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid?
The InChIKey is WFEGGKRAZQVHSJ-OALUTQOASA-N. The full InChI is InChI=1S/C27H32N2O5/c1-29(15-14-25(30)31)26(32)19-9-3-2-8-18(19)16-28-27(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,18-19,24H,2-3,8-9,14-17H2,1H3,(H,28,33)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid?
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 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]cyclohexanecarbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 178193517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).