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

C22H39N3O6 — CID 3475298

IUPAC3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O
InChIInChI=1S/C22H39N3O6/c1-8-14(4)17(20(28)29)23-18(26)15-9-11-25(12-10-15)19(27)16(13(2)3)24-21(30)31-22(5,6)7/h13-17H,8-12H2,1-7H3,(H,23,26)(H,24,30)(H,28,29)
InChIKeyYDEOZOCNAWLVML-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.39
Rot. Bonds8

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

3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 3475298) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
PubChem CID3475298
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Name3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O
InChIInChI=1S/C22H39N3O6/c1-8-14(4)17(20(28)29)23-18(26)15-9-11-25(12-10-15)19(27)16(13(2)3)24-21(30)31-22(5,6)7/h13-17H,8-12H2,1-7H3,(H,23,26)(H,24,30)(H,28,29)
InChIKeyYDEOZOCNAWLVML-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

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

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Related Compounds

2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3580219
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
(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
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
(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
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate
CID 7091449

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid (CID 3475298) is 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid is CCC(C)C(NC(=O)C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is YDEOZOCNAWLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-8-14(4)17(20(28)29)23-18(26)15-9-11-25(12-10-15)19(27)16(13(2)3)24-21(30)31-22(5,6)7/h13-17H,8-12H2,1-7H3,(H,23,26)(H,24,30)(H,28,29).
What are the key properties of 3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic 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-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 3475298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).