2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid

C31H32N2O6 — CID 170883267

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid
SMILESO=C(NC(CC1CCCCN1C(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32N2O6/c34-29(35)28(18-22-12-8-9-17-33(22)31(37)39-19-21-10-2-1-3-11-21)32-30(36)38-20-27-25-15-6-4-13-23(25)24-14-5-7-16-26(24)27/h1-7,10-11,13-16,22,27-28H,8-9,12,17-20H2,(H,32,36)(H,34,35)
InChIKeyUGDKAOQIRLHDES-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.56
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid (PubChem CID 170883267) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid
PubChem CID170883267
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid
SMILESO=C(NC(CC1CCCCN1C(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32N2O6/c34-29(35)28(18-22-12-8-9-17-33(22)31(37)39-19-21-10-2-1-3-11-21)32-30(36)38-20-27-25-15-6-4-13-23(25)24-14-5-7-16-26(24)27/h1-7,10-11,13-16,22,27-28H,8-9,12,17-20H2,(H,32,36)(H,34,35)
InChIKeyUGDKAOQIRLHDES-UHFFFAOYSA-N
XLogP5.56
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
CID 71733920
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
(2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 174166262
tert-butyl (2R)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 163320962
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-2-carboxylic acid;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159825962
(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 140883550
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)piperidine-1-carboxylate
CID 7023267
9H-fluoren-9-ylmethyl (2R)-2-(aminomethyl)piperidine-1-carboxylate
CID 7145106
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid (CID 170883267) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid is O=C(NC(CC1CCCCN1C(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid?
The InChIKey is UGDKAOQIRLHDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c34-29(35)28(18-22-12-8-9-17-33(22)31(37)39-19-21-10-2-1-3-11-21)32-30(36)38-20-27-25-15-6-4-13-23(25)24-14-5-7-16-26(24)27/h1-7,10-11,13-16,22,27-28H,8-9,12,17-20H2,(H,32,36)(H,34,35).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid has a molecular weight of 528.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid is sourced from PubChem (CID 170883267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).