(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid

C14H27N3O3 — CID 83020650

IUPAC(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC1CCCC(C)N1NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H27N3O3/c1-9-7-6-8-10(2)17(9)16-13(20)15-11(12(18)19)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,18,19)(H2,15,16,20)/t9?,10?,11-/m1/s1
InChIKeyNATAYGXWAHVPQE-VQXHTEKXSA-N
MW285.39 g/mol
LogP1.96
Rot. Bonds3

About (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 83020650) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID83020650
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC1CCCC(C)N1NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H27N3O3/c1-9-7-6-8-10(2)17(9)16-13(20)15-11(12(18)19)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,18,19)(H2,15,16,20)/t9?,10?,11-/m1/s1
InChIKeyNATAYGXWAHVPQE-VQXHTEKXSA-N
XLogP1.96
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4,4-dimethylpentanoic acid
CID 83018133
2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
(2R)-3,3-dimethyl-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 103928020
(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid
CID 107828718
(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 61188083
(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910531
(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61196717
2-[(2,6-dimethylpiperidin-1-yl)amino]-3-methylbutanoic acid
CID 103261111
(2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
CID 103928248
N-(2,6-dimethylpiperidin-1-yl)-2-hydroxy-2-methylpropanamide
CID 103430329
2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62405639
(2R)-2-[(2-cyclobutylacetyl)amino]-3,3-dimethylbutanoic acid
CID 103162147

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 83020650) is (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid is CC1CCCC(C)N1NC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is NATAYGXWAHVPQE-VQXHTEKXSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-9-7-6-8-10(2)17(9)16-13(20)15-11(12(18)19)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,18,19)(H2,15,16,20)/t9?,10?,11-/m1/s1.
What are the key properties of (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83020650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).