(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate

C16H22N2O4 — CID 7124251

IUPAC(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
SMILESCc1ccc(NC(=O)C[C@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])cc1
InChIInChI=1S/C16H22N2O4/c1-11-4-6-12(7-5-11)18-15(19)9-14(16(20)21)17-10-13-3-2-8-22-13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1
InChIKeyXCZFTKUACZLDMX-KBPBESRZSA-N
MW306.36 g/mol
LogP-0.82
Rot. Bonds7

About (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate

(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate (PubChem CID 7124251) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate.

Molecular Properties

Compound Name(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
PubChem CID7124251
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
SMILESCc1ccc(NC(=O)C[C@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])cc1
InChIInChI=1S/C16H22N2O4/c1-11-4-6-12(7-5-11)18-15(19)9-14(16(20)21)17-10-13-3-2-8-22-13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1
InChIKeyXCZFTKUACZLDMX-KBPBESRZSA-N
XLogP-0.82
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate with MolForge

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Related Compounds

(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 7166117
(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 6937047
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 2453736
(2R)-4-(4-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 830003
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
N-(4-methylphenyl)-2-(oxan-2-ylmethylamino)acetamide
CID 55014055
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]butanamide
CID 112981162
N-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60638599
(2R)-4-(4-chloroanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 7769521
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The IUPAC name of (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate (CID 7124251) is (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate.
What is the SMILES notation for (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The canonical SMILES for (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate is Cc1ccc(NC(=O)C[C@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])cc1.
What is the InChIKey of (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The InChIKey is XCZFTKUACZLDMX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-4-6-12(7-5-11)18-15(19)9-14(16(20)21)17-10-13-3-2-8-22-13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1.
What are the key properties of (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate has a molecular weight of 306.36 g/mol, XLogP of -0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate is sourced from PubChem (CID 7124251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).