(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

C16H26N3O3+ — CID 7591554

IUPAC(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(C)c1C)C(=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11-6-4-7-13(12(11)2)19-15(20)10-14(16(21)22)18-9-5-8-17-3/h4,6-7,14,17-18H,5,8-10H2,1-3H3,(H,19,20)(H,21,22)/p+1/t14-/m0/s1
InChIKeyHLCQHIZKMVOPBC-AWEZNQCLSA-O
MW308.40 g/mol
LogP-2.10
Rot. Bonds9

About (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (PubChem CID 7591554) has the molecular formula C16H26N3O3+ and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
PubChem CID7591554
Molecular FormulaC16H26N3O3+
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(C)c1C)C(=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11-6-4-7-13(12(11)2)19-15(20)10-14(16(21)22)18-9-5-8-17-3/h4,6-7,14,17-18H,5,8-10H2,1-3H3,(H,19,20)(H,21,22)/p+1/t14-/m0/s1
InChIKeyHLCQHIZKMVOPBC-AWEZNQCLSA-O
XLogP-2.10
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
CID 7592040
(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591726
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
CID 7591810
(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591531
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (CID 7591554) is (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is C[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(C)c1C)C(=O)[O-].
What is the InChIKey of (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The InChIKey is HLCQHIZKMVOPBC-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H25N3O3/c1-11-6-4-7-13(12(11)2)19-15(20)10-14(16(21)22)18-9-5-8-17-3/h4,6-7,14,17-18H,5,8-10H2,1-3H3,(H,19,20)(H,21,22)/p+1/t14-/m0/s1.
What are the key properties of (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate has a molecular weight of 308.40 g/mol, XLogP of -2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).