(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate

C15H22N2O4 — CID 7591646

IUPAC(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-9-4-10(2)6-12(5-9)17-14(19)7-13(15(20)21)16-8-11(3)18/h4-6,11,13,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1
InChIKeyBZGICCVHTBOWJO-AAEUAGOBSA-N
MW294.35 g/mol
LogP-1.31
Rot. Bonds7

About (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate

(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate (PubChem CID 7591646) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
PubChem CID7591646
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-9-4-10(2)6-12(5-9)17-14(19)7-13(15(20)21)16-8-11(3)18/h4-6,11,13,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1
InChIKeyBZGICCVHTBOWJO-AAEUAGOBSA-N
XLogP-1.31
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591159
(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591656
(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591635
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522
(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7592436
3-amino-N-(3,5-dimethylphenyl)butanamide
CID 60836814
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591647

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate (CID 7591646) is (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate is Cc1cc(C)cc(NC(=O)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-])c1.
What is the InChIKey of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The InChIKey is BZGICCVHTBOWJO-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-4-10(2)6-12(5-9)17-14(19)7-13(15(20)21)16-8-11(3)18/h4-6,11,13,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1.
What are the key properties of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate has a molecular weight of 294.35 g/mol, XLogP of -1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).