(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid

C27H32N2O5 — CID 178190822

IUPAC(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-16(2)24(26(31)32)29-25(30)21-13-7-8-14-23(21)28-27(33)34-15-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,16,21-24H,7-8,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t21-,23+,24-/m0/s1
InChIKeyXBOGDEZPCRWLHD-QTJGBDASSA-N
MW464.56 g/mol
LogP4.31
Rot. Bonds7

About (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid (PubChem CID 178190822) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
PubChem CID178190822
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-16(2)24(26(31)32)29-25(30)21-13-7-8-14-23(21)28-27(33)34-15-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,16,21-24H,7-8,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t21-,23+,24-/m0/s1
InChIKeyXBOGDEZPCRWLHD-QTJGBDASSA-N
XLogP4.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic 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-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-hydroxybutanoic acid
CID 165485736
(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 178193569
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 178192977
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178193761
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191084
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(3S)-3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid (CID 178190822) is (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The InChIKey is XBOGDEZPCRWLHD-QTJGBDASSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-16(2)24(26(31)32)29-25(30)21-13-7-8-14-23(21)28-27(33)34-15-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,16,21-24H,7-8,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t21-,23+,24-/m0/s1.
What are the key properties of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 178190822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).