2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid

C21H30N2O7 — CID 175150609

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
SMILESCC(C)(C)OC(=O)NC(COC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-19(26)22-17(18(24)25)14-28-16-9-11-23(12-10-16)20(27)29-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySUFHSTKCWREITF-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.78
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid (PubChem CID 175150609) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
PubChem CID175150609
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
SMILESCC(C)(C)OC(=O)NC(COC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-19(26)22-17(18(24)25)14-28-16-9-11-23(12-10-16)20(27)29-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySUFHSTKCWREITF-UHFFFAOYSA-N
XLogP2.78
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
CID 86690186
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid (CID 175150609) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid is CC(C)(C)OC(=O)NC(COC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid?
The InChIKey is SUFHSTKCWREITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-21(2,3)30-19(26)22-17(18(24)25)14-28-16-9-11-23(12-10-16)20(27)29-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid has a molecular weight of 422.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 175150609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).