3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid

C16H27N3O4 — CID 119136333

IUPAC3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O
InChIInChI=1S/C16H27N3O4/c1-11(2)13(15(21)22)17-14(20)12-5-9-19(10-6-12)16(23)18-7-3-4-8-18/h11-13H,3-10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyXQLMFRTWXKUJQW-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.14
Rot. Bonds4

About 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid

3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 119136333) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
PubChem CID119136333
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O
InChIInChI=1S/C16H27N3O4/c1-11(2)13(15(21)22)17-14(20)12-5-9-19(10-6-12)16(23)18-7-3-4-8-18/h11-13H,3-10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyXQLMFRTWXKUJQW-UHFFFAOYSA-N
XLogP1.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 908678
(2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79010718
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]butanoic acid
CID 84551294
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]piperidine-4-carboxamide
CID 29439895
4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-3-methylbutanoyl]amino]propanoic acid
CID 54371595
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid (CID 119136333) is 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is XQLMFRTWXKUJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-11(2)13(15(21)22)17-14(20)12-5-9-19(10-6-12)16(23)18-7-3-4-8-18/h11-13H,3-10H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid?
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 325.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119136333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).