(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid

C14H26N2O3 — CID 110837593

IUPAC(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-10(2)13(14(18)19)15-12(17)5-4-11-6-8-16(3)9-7-11/h10-11,13H,4-9H2,1-3H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyQDYCVSASSJNOHQ-ZDUSSCGKSA-N
MW270.37 g/mol
LogP1.33
Rot. Bonds6

About (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid

(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid (PubChem CID 110837593) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
PubChem CID110837593
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-10(2)13(14(18)19)15-12(17)5-4-11-6-8-16(3)9-7-11/h10-11,13H,4-9H2,1-3H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyQDYCVSASSJNOHQ-ZDUSSCGKSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
(2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79010718
2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784
2-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]propanoic acid
CID 110837588
2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82042242
3-methyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61189781
2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260
N-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide
CID 164636089
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid (CID 110837593) is (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid is CC(C)[C@H](NC(=O)CCC1CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid?
The InChIKey is QDYCVSASSJNOHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)13(14(18)19)15-12(17)5-4-11-6-8-16(3)9-7-11/h10-11,13H,4-9H2,1-3H3,(H,15,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid?
(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 110837593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).