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

C32H34N2O5 — CID 165460082

IUPAC3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C32H34N2O5/c35-30(36)17-18-34(20-22-9-2-1-3-10-22)31(37)23-11-8-12-24(19-23)33-32(38)39-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h1-7,9-10,13-16,23-24,29H,8,11-12,17-21H2,(H,33,38)(H,35,36)/t23-,24+/m1/s1
InChIKeyNWVHPCZHWYIUMA-RPWUZVMVSA-N
MW526.63 g/mol
LogP5.59
Rot. Bonds9

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

3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 165460082) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
PubChem CID165460082
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C32H34N2O5/c35-30(36)17-18-34(20-22-9-2-1-3-10-22)31(37)23-11-8-12-24(19-23)33-32(38)39-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h1-7,9-10,13-16,23-24,29H,8,11-12,17-21H2,(H,33,38)(H,35,36)/t23-,24+/m1/s1
InChIKeyNWVHPCZHWYIUMA-RPWUZVMVSA-N
XLogP5.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]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

3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
5-[[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 165447210
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178195426
(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
CID 178191957
3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 178193936
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
3-amino-N-(3-amino-3-oxopropyl)-N-benzylcyclohexane-1-carboxamide
CID 119696818
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
cis-(1S,3R)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178198355

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid (CID 165460082) is 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid is O=C(O)CCN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is NWVHPCZHWYIUMA-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H34N2O5/c35-30(36)17-18-34(20-22-9-2-1-3-10-22)31(37)23-11-8-12-24(19-23)33-32(38)39-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h1-7,9-10,13-16,23-24,29H,8,11-12,17-21H2,(H,33,38)(H,35,36)/t23-,24+/m1/s1.
What are the key properties of 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 526.63 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(1R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 165460082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).