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

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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).