(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H25F2NO4 — CID 146013652

IUPAC(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CCC(F)(F)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25F2NO4/c25-24(26)11-9-15(10-12-24)13-21(22(28)29)27-23(30)31-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20-21H,9-14H2,(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyRMSWMCCCXPTECG-NRFANRHFSA-N
MW429.46 g/mol
LogP5.19
Rot. Bonds6

About (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 146013652) has the molecular formula C24H25F2NO4 and a molecular weight of 429.46 g/mol. Its IUPAC name is (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID146013652
Molecular FormulaC24H25F2NO4
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC Name(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CCC(F)(F)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25F2NO4/c25-24(26)11-9-15(10-12-24)13-21(22(28)29)27-23(30)31-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20-21H,9-14H2,(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyRMSWMCCCXPTECG-NRFANRHFSA-N
XLogP5.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
CID 177277546
(2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 163275676
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)propanoic acid
CID 175836916
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
3-(5,5-dimethyloxolan-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104889540
(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 140883550
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 146013652) is (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CC1CCC(F)(F)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is RMSWMCCCXPTECG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F2NO4/c25-24(26)11-9-15(10-12-24)13-21(22(28)29)27-23(30)31-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20-21H,9-14H2,(H,27,30)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 429.46 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 (2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 146013652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).