methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate

C18H29N3O3 — CID 164633371

IUPACmethyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1nccn1C)NC(=O)CCC1CCCCCC1
InChIInChI=1S/C18H29N3O3/c1-21-12-11-19-16(21)13-15(18(23)24-2)20-17(22)10-9-14-7-5-3-4-6-8-14/h11-12,14-15H,3-10,13H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyPTPFXPRYMSSHSB-HNNXBMFYSA-N
MW335.45 g/mol
LogP2.37
Rot. Bonds7

About methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate

methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate (PubChem CID 164633371) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate
PubChem CID164633371
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1nccn1C)NC(=O)CCC1CCCCCC1
InChIInChI=1S/C18H29N3O3/c1-21-12-11-19-16(21)13-15(18(23)24-2)20-17(22)10-9-14-7-5-3-4-6-8-14/h11-12,14-15H,3-10,13H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyPTPFXPRYMSSHSB-HNNXBMFYSA-N
XLogP2.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
(S)-2-[3-(3-Imidazol-1-yl-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12005776
(4R,8R)-N-(2-methoxyethyl)-1-methyl-8-[(1-methylimidazol-2-yl)methylamino]-2-oxoazonane-4-carboxamide
CID 75411836
butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate
CID 67812173
Butyl 1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate
CID 67812176
2-(12-Imidazol-1-yldodecanoylamino)-4-methylpentanoic acid
CID 75243806
11-[[1-[1-[2-[[2-(2,4-Dimethylhexan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]-2-methylbutan-2-yl]amino]undecanoic acid
CID 90757859
2-Amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid
CID 90787306
2-Amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid
CID 91004548
methyl N-[(2S)-4-methyl-1-(1-methylimidazol-2-yl)-3-oxohexan-2-yl]carbamate
CID 130436545
(2S)-2-amino-6-[[2-methyl-1-[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-yl]amino]hexanoic acid
CID 144009263
2-[3-[4-(Propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate
CID 162468096

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate (CID 164633371) is methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate is COC(=O)[C@H](Cc1nccn1C)NC(=O)CCC1CCCCCC1.
What is the InChIKey of methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate?
The InChIKey is PTPFXPRYMSSHSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-21-12-11-19-16(21)13-15(18(23)24-2)20-17(22)10-9-14-7-5-3-4-6-8-14/h11-12,14-15H,3-10,13H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate?
methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate has a molecular weight of 335.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-cycloheptylpropanoylamino)-3-(1-methylimidazol-2-yl)propanoate is sourced from PubChem (CID 164633371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).