(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid

C14H26N2O3 — CID 78956516

IUPAC(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-10(2)8-11(12(17)18)15-13(19)16-7-5-6-14(3,4)9-16/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyHQHDGIKEOMNSIF-NSHDSACASA-N
MW270.37 g/mol
LogP2.32
Rot. Bonds4

About (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 78956516) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
PubChem CID78956516
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-10(2)8-11(12(17)18)15-13(19)16-7-5-6-14(3,4)9-16/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyHQHDGIKEOMNSIF-NSHDSACASA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
CID 107405656
(2R)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107567056
(2R)-4-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
CID 78946628
(2S)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]hexanoic acid
CID 107146319
3-methyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136058
(2R)-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 104876769
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61438947
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967106
(2S)-4-hydroxy-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107829254
N-ethyl-3,3-dimethylpiperidine-1-carboxamide
CID 115624358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid (CID 78956516) is (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1CCCC(C)(C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is HQHDGIKEOMNSIF-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)8-11(12(17)18)15-13(19)16-7-5-6-14(3,4)9-16/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 78956516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).