2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid

C24H35N3O6 — CID 3806322

IUPAC2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H35N3O6/c1-15(2)18(26-23(32)33-24(3,4)5)21(29)27-13-11-17(12-14-27)20(28)25-19(22(30)31)16-9-7-6-8-10-16/h6-10,15,17-19H,11-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyFAZBJLGAXZYGDU-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.72
Rot. Bonds7

About 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid

2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid (PubChem CID 3806322) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
PubChem CID3806322
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H35N3O6/c1-15(2)18(26-23(32)33-24(3,4)5)21(29)27-13-11-17(12-14-27)20(28)25-19(22(30)31)16-9-7-6-8-10-16/h6-10,15,17-19H,11-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyFAZBJLGAXZYGDU-UHFFFAOYSA-N
XLogP2.72
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 3475298
(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride
CID 52994086
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3580219
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
(2S)-2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]acetic acid
CID 119372610
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
CID 40872406
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91345878

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid (CID 3806322) is 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)c2ccccc2)CC1.
What is the InChIKey of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is FAZBJLGAXZYGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-15(2)18(26-23(32)33-24(3,4)5)21(29)27-13-11-17(12-14-27)20(28)25-19(22(30)31)16-9-7-6-8-10-16/h6-10,15,17-19H,11-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31).
What are the key properties of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid?
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 461.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 3806322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).