methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate

C19H23NO2 — CID 102255569

IUPACmethyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H23NO2/c1-14-10-12-15(13-11-14)17(19(2,3)18(21)22-4)20-16-8-6-5-7-9-16/h5-13,17,20H,1-4H3/t17-/m0/s1
InChIKeyBNCTUTSIEYMEKD-KRWDZBQOSA-N
MW297.40 g/mol
LogP4.35
Rot. Bonds5

About methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate

methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate (PubChem CID 102255569) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate
PubChem CID102255569
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namemethyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H23NO2/c1-14-10-12-15(13-11-14)17(19(2,3)18(21)22-4)20-16-8-6-5-7-9-16/h5-13,17,20H,1-4H3/t17-/m0/s1
InChIKeyBNCTUTSIEYMEKD-KRWDZBQOSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Piminodine
CID 21950
3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
3-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825484
3-(3-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825486
4-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)butanoic acid
CID 24825487
3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
Ethyl 2-benzyl-3-{[4-(diethylamino)phenyl]amino}-3-oxopropanoate
CID 2836861
Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
3-[4-[[3-(4-Methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate (CID 102255569) is methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate is COC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate?
The InChIKey is BNCTUTSIEYMEKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14-10-12-15(13-11-14)17(19(2,3)18(21)22-4)20-16-8-6-5-7-9-16/h5-13,17,20H,1-4H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate?
methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate has a molecular weight of 297.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 102255569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).