(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid

C25H29NO4 — CID 154724956

IUPAC(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
SMILESC[C@@](CC1CCCCC1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H29NO4/c1-25(23(27)28,15-17-9-3-2-4-10-17)26-24(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,17,22H,2-4,9-10,15-16H2,1H3,(H,26,29)(H,27,28)/t25-/m0/s1
InChIKeyBZKGQXQXVPOXKL-VWLOTQADSA-N
MW407.51 g/mol
LogP5.34
Rot. Bonds6

About (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid

(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid (PubChem CID 154724956) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
PubChem CID154724956
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
SMILESC[C@@](CC1CCCCC1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H29NO4/c1-25(23(27)28,15-17-9-3-2-4-10-17)26-24(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,17,22H,2-4,9-10,15-16H2,1H3,(H,26,29)(H,27,28)/t25-/m0/s1
InChIKeyBZKGQXQXVPOXKL-VWLOTQADSA-N
XLogP5.34
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 ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
CID 123635365
CID 123635365
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid (CID 154724956) is (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid is C[C@@](CC1CCCCC1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The InChIKey is BZKGQXQXVPOXKL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29NO4/c1-25(23(27)28,15-17-9-3-2-4-10-17)26-24(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,17,22H,2-4,9-10,15-16H2,1H3,(H,26,29)(H,27,28)/t25-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid has a molecular weight of 407.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 154724956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).