(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid

C29H30N2O4 — CID 177277546

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
SMILESO=C(N[C@H](CC1CCN(c2ccccc2)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O4/c32-28(33)27(18-20-14-16-31(17-15-20)21-8-2-1-3-9-21)30-29(34)35-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,20,26-27H,14-19H2,(H,30,34)(H,32,33)/t27-/m1/s1
InChIKeyCWERQGNTSSLJOL-HHHXNRCGSA-N
MW470.57 g/mol
LogP5.28
Rot. Bonds7

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid (PubChem CID 177277546) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
PubChem CID177277546
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
SMILESO=C(N[C@H](CC1CCN(c2ccccc2)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O4/c32-28(33)27(18-20-14-16-31(17-15-20)21-8-2-1-3-9-21)30-29(34)35-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,20,26-27H,14-19H2,(H,30,34)(H,32,33)/t27-/m1/s1
InChIKeyCWERQGNTSSLJOL-HHHXNRCGSA-N
XLogP5.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-oxo-2-prop-2-enoxyethyl)piperidin-4-yl]propanoic acid
CID 177277827
(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 146013652
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
4-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylic acid
CID 170161592
(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451437
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 140883550
cyclopentyl (2R)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122539263
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid (CID 177277546) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid is O=C(N[C@H](CC1CCN(c2ccccc2)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid?
The InChIKey is CWERQGNTSSLJOL-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-28(33)27(18-20-14-16-31(17-15-20)21-8-2-1-3-9-21)30-29(34)35-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,20,26-27H,14-19H2,(H,30,34)(H,32,33)/t27-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 177277546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).