(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid

C22H32N2O6 — CID 14725108

IUPAC(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(28)24-13-8-7-11-17(24)12-14-29-20(27)23-18(19(25)26)15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,23,27)(H,25,26)/t17?,18-/m0/s1
InChIKeyLTUZZUNZFJQFDA-ZVAWYAOSSA-N
MW420.51 g/mol
LogP3.59
Rot. Bonds7

About (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 14725108) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID14725108
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(28)24-13-8-7-11-17(24)12-14-29-20(27)23-18(19(25)26)15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,23,27)(H,25,26)/t17?,18-/m0/s1
InChIKeyLTUZZUNZFJQFDA-ZVAWYAOSSA-N
XLogP3.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725114
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate
CID 158202224
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2R)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 163320962
tert-butyl N-[1-[2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54050365
tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57090269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid (CID 14725108) is (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N1CCCCC1CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is LTUZZUNZFJQFDA-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-22(2,3)30-21(28)24-13-8-7-11-17(24)12-14-29-20(27)23-18(19(25)26)15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,23,27)(H,25,26)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 14725108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).