4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid

C25H31N3O5 — CID 134349126

IUPAC4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCNC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)O)CC1
InChIInChI=1S/C25H31N3O5/c1-26-24(30)22(27-23(29)16-19-11-13-28(14-12-19)25(31)32)15-18-7-9-21(10-8-18)33-17-20-5-3-2-4-6-20/h2-10,19,22H,11-17H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyVAFRVCTVEFWMJK-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.82
Rot. Bonds9

About 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid

4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid (PubChem CID 134349126) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
PubChem CID134349126
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCNC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)O)CC1
InChIInChI=1S/C25H31N3O5/c1-26-24(30)22(27-23(29)16-19-11-13-28(14-12-19)25(31)32)15-18-7-9-21(10-8-18)33-17-20-5-3-2-4-6-20/h2-10,19,22H,11-17H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyVAFRVCTVEFWMJK-UHFFFAOYSA-N
XLogP2.82
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355767
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134355788
(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349045
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 175075553

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid (CID 134349126) is 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid is CNC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The InChIKey is VAFRVCTVEFWMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-26-24(30)22(27-23(29)16-19-11-13-28(14-12-19)25(31)32)15-18-7-9-21(10-8-18)33-17-20-5-3-2-4-6-20/h2-10,19,22H,11-17H2,1H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 134349126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).