(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid

C25H29NO4 — CID 104941327

IUPAC(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
SMILESCC1CCCC([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H29NO4/c1-16-7-6-8-17(13-16)23(14-24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,16-17,22-23H,6-8,13-15H2,1H3,(H,26,29)(H,27,28)/t16?,17?,23-/m1/s1
InChIKeyDIWBCQIJDKBFQV-PVWAMWICSA-N
MW407.51 g/mol
LogP5.19
Rot. Bonds6

About (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid (PubChem CID 104941327) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
PubChem CID104941327
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
SMILESCC1CCCC([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H29NO4/c1-16-7-6-8-17(13-16)23(14-24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,16-17,22-23H,6-8,13-15H2,1H3,(H,26,29)(H,27,28)/t16?,17?,23-/m1/s1
InChIKeyDIWBCQIJDKBFQV-PVWAMWICSA-N
XLogP5.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7015473
3-[[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165456727
9H-fluoren-9-ylmethyl N-(1-cyclopentyl-2-hydroxyethyl)carbamate
CID 131162320
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 24729673
3-cyclopentyl-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178195796
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylcyclohexyl)pentanoic acid
CID 103695951
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178196728
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(1S,3R)-3-hydroxycyclohexyl]acetic acid
CID 155270883
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid?
The IUPAC name of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid (CID 104941327) is (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid.
What is the SMILES notation for (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid?
The canonical SMILES for (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid is CC1CCCC([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid?
The InChIKey is DIWBCQIJDKBFQV-PVWAMWICSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16-7-6-8-17(13-16)23(14-24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,16-17,22-23H,6-8,13-15H2,1H3,(H,26,29)(H,27,28)/t16?,17?,23-/m1/s1.
What are the key properties of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid?
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid has a molecular weight of 407.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid is sourced from PubChem (CID 104941327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).