[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid

C21H28N4O5 — CID 122516306

IUPAC[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)N1CCC[C@@H](NC(=O)O)C1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(29)24-17(11-14-6-4-7-15(10-14)12-22)18(26)25-9-5-8-16(13-25)23-19(27)28/h4,6-7,10,16-17,23H,5,8-9,11,13H2,1-3H3,(H,24,29)(H,27,28)/t16-,17+/m1/s1
InChIKeyMALHPGCYYDPIFZ-SJORKVTESA-N
MW416.48 g/mol
LogP2.25
Rot. Bonds5

About [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid

[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid (PubChem CID 122516306) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid
PubChem CID122516306
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)N1CCC[C@@H](NC(=O)O)C1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(29)24-17(11-14-6-4-7-15(10-14)12-22)18(26)25-9-5-8-16(13-25)23-19(27)28/h4,6-7,10,16-17,23H,5,8-9,11,13H2,1-3H3,(H,24,29)(H,27,28)/t16-,17+/m1/s1
InChIKeyMALHPGCYYDPIFZ-SJORKVTESA-N
XLogP2.25
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid with MolForge

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Related Compounds

4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
(4-cyanophenyl)methylazanide;(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 131737403
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate
CID 23002655

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid (CID 122516306) is [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)N1CCC[C@@H](NC(=O)O)C1.
What is the InChIKey of [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid?
The InChIKey is MALHPGCYYDPIFZ-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N4O5/c1-21(2,3)30-20(29)24-17(11-14-6-4-7-15(10-14)12-22)18(26)25-9-5-8-16(13-25)23-19(27)28/h4,6-7,10,16-17,23H,5,8-9,11,13H2,1-3H3,(H,24,29)(H,27,28)/t16-,17+/m1/s1.
What are the key properties of [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid?
[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid has a molecular weight of 416.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 122516306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).