(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid

C13H24N2O3 — CID 10729783

IUPAC(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)14-13(18)15-9(3)6-5-7-10(15)4/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyDXCZVYFKQIRFEZ-AXFHLTTASA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds3

About (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 10729783) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid
PubChem CID10729783
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)14-13(18)15-9(3)6-5-7-10(15)4/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyDXCZVYFKQIRFEZ-AXFHLTTASA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid (CID 10729783) is (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is DXCZVYFKQIRFEZ-AXFHLTTASA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)14-13(18)15-9(3)6-5-7-10(15)4/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,10+,11-/m0/s1.
What are the key properties of (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10729783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).