(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H27NO4 — CID 140883550

IUPAC(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILES[2H]C1(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCCCC1
InChIInChI=1S/C24H27NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1/i16D
InChIKeyHIJAUEZBPWTKIV-VEDVEYGYSA-N
MW394.49 g/mol
LogP4.95
Rot. Bonds6

About (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 140883550) has the molecular formula C24H27NO4 and a molecular weight of 394.49 g/mol. Its IUPAC name is (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID140883550
Molecular FormulaC24H27NO4
Molecular Weight394.49 g/mol
Exact Mass394.20
IUPAC Name(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILES[2H]C1(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCCCC1
InChIInChI=1S/C24H27NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1/i16D
InChIKeyHIJAUEZBPWTKIV-VEDVEYGYSA-N
XLogP4.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.95
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
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 165445682
(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
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 140883550) is (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is [2H]C1(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is HIJAUEZBPWTKIV-VEDVEYGYSA-N. The full InChI is InChI=1S/C24H27NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1/i16D.
What are the key properties of (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 394.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 140883550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).