4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid

C20H26N4O5 — CID 134304916

IUPAC4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(C#N)c1)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-18(26)22-16(12-14-5-4-6-15(11-14)13-21)17(25)23-7-9-24(10-8-23)19(27)28/h4-6,11,16H,7-10,12H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyNCIAONOJYZUSKD-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.82
Rot. Bonds4

About 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid

4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid (PubChem CID 134304916) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
PubChem CID134304916
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(C#N)c1)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-18(26)22-16(12-14-5-4-6-15(11-14)13-21)17(25)23-7-9-24(10-8-23)19(27)28/h4-6,11,16H,7-10,12H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyNCIAONOJYZUSKD-UHFFFAOYSA-N
XLogP1.82
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid
CID 122516306
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
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
tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate
CID 171698385
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 54069581

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid (CID 134304916) is 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1cccc(C#N)c1)C(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid?
The InChIKey is NCIAONOJYZUSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-20(2,3)29-18(26)22-16(12-14-5-4-6-15(11-14)13-21)17(25)23-7-9-24(10-8-23)19(27)28/h4-6,11,16H,7-10,12H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid?
4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134304916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).