(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid

C13H24N2O3 — CID 61188083

IUPAC(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCC1CCCCN1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-9-7-5-6-8-15(9)12(18)14-10(11(16)17)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyURHIEYLSPUAYND-QVDQXJPCSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds2

About (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid (PubChem CID 61188083) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
PubChem CID61188083
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCC1CCCCN1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-9-7-5-6-8-15(9)12(18)14-10(11(16)17)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyURHIEYLSPUAYND-QVDQXJPCSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 61191605
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
(2S)-2-[(2-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61207464
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
(2S)-4-methyl-2-[(2-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 61187523
(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 61187712
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 62887648
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
N-butan-2-yl-2-methylpiperidine-1-carboxamide
CID 45366573
2-methyl-2-[(2-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61266922
(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83020650

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid (CID 61188083) is (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid is CC1CCCCN1C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid?
The InChIKey is URHIEYLSPUAYND-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-7-5-6-8-15(9)12(18)14-10(11(16)17)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)/t9?,10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61188083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).