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

C20H35N3O6 — CID 3580219

IUPAC2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)O)CC1
InChIInChI=1S/C20H35N3O6/c1-7-12(2)15(22-19(28)29-20(4,5)6)17(25)23-10-8-14(9-11-23)16(24)21-13(3)18(26)27/h12-15H,7-11H2,1-6H3,(H,21,24)(H,22,28)(H,26,27)
InChIKeyPCGHWSZFMSNTBT-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.75
Rot. Bonds7

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

2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 3580219) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID3580219
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)O)CC1
InChIInChI=1S/C20H35N3O6/c1-7-12(2)15(22-19(28)29-20(4,5)6)17(25)23-10-8-14(9-11-23)16(24)21-13(3)18(26)27/h12-15H,7-11H2,1-6H3,(H,21,24)(H,22,28)(H,26,27)
InChIKeyPCGHWSZFMSNTBT-UHFFFAOYSA-N
XLogP1.75
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate
CID 7091449
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 4838018
(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 40825890
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6351223
tert-butyl 4-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 9470586
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 3580219) is 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)O)CC1.
What is the InChIKey of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is PCGHWSZFMSNTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-7-12(2)15(22-19(28)29-20(4,5)6)17(25)23-10-8-14(9-11-23)16(24)21-13(3)18(26)27/h12-15H,7-11H2,1-6H3,(H,21,24)(H,22,28)(H,26,27).
What are the key properties of 2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 413.52 g/mol, XLogP of 1.75, 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]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 3580219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).