(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid

C18H30N2O4 — CID 142141703

IUPAC(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid
SMILESCC(C)C[C@H](C)C(=O)O.CNC(CN(C)c1ccccc1)C(=O)O
InChIInChI=1S/C11H16N2O2.C7H14O2/c1-12-10(11(14)15)8-13(2)9-6-4-3-5-7-9;1-5(2)4-6(3)7(8)9/h3-7,10,12H,8H2,1-2H3,(H,14,15);5-6H,4H2,1-3H3,(H,8,9)/t;6-/m.0/s1
InChIKeyUYNYMWNYCGKTTR-ZCMDIHMWSA-N
MW338.45 g/mol
LogP2.55
Rot. Bonds8

About (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid

(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid (PubChem CID 142141703) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid
PubChem CID142141703
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid
SMILESCC(C)C[C@H](C)C(=O)O.CNC(CN(C)c1ccccc1)C(=O)O
InChIInChI=1S/C11H16N2O2.C7H14O2/c1-12-10(11(14)15)8-13(2)9-6-4-3-5-7-9;1-5(2)4-6(3)7(8)9/h3-7,10,12H,8H2,1-2H3,(H,14,15);5-6H,4H2,1-3H3,(H,8,9)/t;6-/m.0/s1
InChIKeyUYNYMWNYCGKTTR-ZCMDIHMWSA-N
XLogP2.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
3-methyl-4-(N-methylanilino)butan-2-one
CID 174632669
2-methyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]propanoic acid
CID 122120299
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid
CID 155092384
methyl 2-(methylamino)-4-(N-methylanilino)butanoate
CID 63029346
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
CID 87981029
(2S)-2-(2,2-dibenzylhydrazinyl)-4-methylpentanoic acid
CID 72736743
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
2-methyl-3-[methyl(phenyl)sulfamoyl]propanoic acid
CID 18522092
(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid?
The IUPAC name of (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid (CID 142141703) is (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid.
What is the SMILES notation for (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid?
The canonical SMILES for (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid is CC(C)C[C@H](C)C(=O)O.CNC(CN(C)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid?
The InChIKey is UYNYMWNYCGKTTR-ZCMDIHMWSA-N. The full InChI is InChI=1S/C11H16N2O2.C7H14O2/c1-12-10(11(14)15)8-13(2)9-6-4-3-5-7-9;1-5(2)4-6(3)7(8)9/h3-7,10,12H,8H2,1-2H3,(H,14,15);5-6H,4H2,1-3H3,(H,8,9)/t;6-/m.0/s1.
What are the key properties of (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid?
(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid has a molecular weight of 338.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid is sourced from PubChem (CID 142141703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).