(2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide

C17H35N3O3 — CID 91119363

IUPAC(2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide
SMILESC=CCNC(=O)[C@H](CC(C)C)NC.CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H20N2O.C7H15NO2/c1-5-6-12-10(13)9(11-4)7-8(2)3;1-5(2)4-6(8-3)7(9)10/h5,8-9,11H,1,6-7H2,2-4H3,(H,12,13);5-6,8H,4H2,1-3H3,(H,9,10)/t9-;6-/m00/s1
InChIKeyBQLLNUULTDAQEM-NRDCADONSA-N
MW329.49 g/mol
LogP1.63
Rot. Bonds10

About (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide

(2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide (PubChem CID 91119363) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide
PubChem CID91119363
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Name(2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide
SMILESC=CCNC(=O)[C@H](CC(C)C)NC.CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H20N2O.C7H15NO2/c1-5-6-12-10(13)9(11-4)7-8(2)3;1-5(2)4-6(8-3)7(9)10/h5,8-9,11H,1,6-7H2,2-4H3,(H,12,13);5-6,8H,4H2,1-3H3,(H,9,10)/t9-;6-/m00/s1
InChIKeyBQLLNUULTDAQEM-NRDCADONSA-N
XLogP1.63
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide?
The IUPAC name of (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide (CID 91119363) is (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide.
What is the SMILES notation for (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide?
The canonical SMILES for (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide is C=CCNC(=O)[C@H](CC(C)C)NC.CN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide?
The InChIKey is BQLLNUULTDAQEM-NRDCADONSA-N. The full InChI is InChI=1S/C10H20N2O.C7H15NO2/c1-5-6-12-10(13)9(11-4)7-8(2)3;1-5(2)4-6(8-3)7(9)10/h5,8-9,11H,1,6-7H2,2-4H3,(H,12,13);5-6,8H,4H2,1-3H3,(H,9,10)/t9-;6-/m00/s1.
What are the key properties of (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide?
(2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide has a molecular weight of 329.49 g/mol, XLogP of 1.63, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide is sourced from PubChem (CID 91119363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).