(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide

C17H33NO3 — CID 90762380

IUPAC(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide
SMILESC=CCNC(=O)[C@@H](C)CC(C)C.CC(C)C[C@H](C)C(=O)O
InChIInChI=1S/C10H19NO.C7H14O2/c1-5-6-11-10(12)9(4)7-8(2)3;1-5(2)4-6(3)7(8)9/h5,8-9H,1,6-7H2,2-4H3,(H,11,12);5-6H,4H2,1-3H3,(H,8,9)/t9-;6-/m00/s1
InChIKeyUQVHESLBFBZSPO-NRDCADONSA-N
MW299.46 g/mol
LogP3.72
Rot. Bonds8

About (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide

(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide (PubChem CID 90762380) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide.

Molecular Properties

Compound Name(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide
PubChem CID90762380
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide
SMILESC=CCNC(=O)[C@@H](C)CC(C)C.CC(C)C[C@H](C)C(=O)O
InChIInChI=1S/C10H19NO.C7H14O2/c1-5-6-11-10(12)9(4)7-8(2)3;1-5(2)4-6(3)7(8)9/h5,8-9H,1,6-7H2,2-4H3,(H,11,12);5-6H,4H2,1-3H3,(H,8,9)/t9-;6-/m00/s1
InChIKeyUQVHESLBFBZSPO-NRDCADONSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
CID 43086545
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
CID 134236014
(2S)-2-chloro-N-prop-2-enylpropanamide
CID 14203945
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
(2S)-4-methyl-2-(methylamino)-N-(2-oxoethyl)pentanamide
CID 155260422

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide?
The IUPAC name of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide (CID 90762380) is (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide.
What is the SMILES notation for (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide?
The canonical SMILES for (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide is C=CCNC(=O)[C@@H](C)CC(C)C.CC(C)C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide?
The InChIKey is UQVHESLBFBZSPO-NRDCADONSA-N. The full InChI is InChI=1S/C10H19NO.C7H14O2/c1-5-6-11-10(12)9(4)7-8(2)3;1-5(2)4-6(3)7(8)9/h5,8-9H,1,6-7H2,2-4H3,(H,11,12);5-6H,4H2,1-3H3,(H,8,9)/t9-;6-/m00/s1.
What are the key properties of (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide?
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide has a molecular weight of 299.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide is sourced from PubChem (CID 90762380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).