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

C22H39N3O6 — CID 3983408

IUPAC3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H39N3O6/c1-13(2)12-16(23-21(30)31-22(5,6)7)19(27)25-10-8-15(9-11-25)18(26)24-17(14(3)4)20(28)29/h13-17H,8-12H2,1-7H3,(H,23,30)(H,24,26)(H,28,29)
InChIKeyOYPDPMMOPWYHGV-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.39
Rot. Bonds8

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

3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 3983408) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
PubChem CID3983408
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Name3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H39N3O6/c1-13(2)12-16(23-21(30)31-22(5,6)7)19(27)25-10-8-15(9-11-25)18(26)24-17(14(3)4)20(28)29/h13-17H,8-12H2,1-7H3,(H,23,30)(H,24,26)(H,28,29)
InChIKeyOYPDPMMOPWYHGV-UHFFFAOYSA-N
XLogP2.39
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 3983408) is 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is OYPDPMMOPWYHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-13(2)12-16(23-21(30)31-22(5,6)7)19(27)25-10-8-15(9-11-25)18(26)24-17(14(3)4)20(28)29/h13-17H,8-12H2,1-7H3,(H,23,30)(H,24,26)(H,28,29).
What are the key properties of 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?
3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 441.57 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 3983408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).