methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate

C18H21NO2 — CID 102255567

IUPACmethyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-18(2,17(20)21-3)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h4-13,16,19H,1-3H3/t16-/m0/s1
InChIKeyUGZTXYZHZQUOIV-INIZCTEOSA-N
MW283.37 g/mol
LogP4.04
Rot. Bonds5

About methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate

methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate (PubChem CID 102255567) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate
PubChem CID102255567
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-18(2,17(20)21-3)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h4-13,16,19H,1-3H3/t16-/m0/s1
InChIKeyUGZTXYZHZQUOIV-INIZCTEOSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21950
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3-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
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3-(3-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825486
Acetic acid, 2-(p-(benzylamino)phenyl)-
CID 38320
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
(R)-methyl 2-(4-aminophenyl)-2-((R)-piperidin-2-yl)acetate
CID 52949721
3-[4-[(3-Phenylphenyl)methylamino]phenyl]propanoic acid
CID 54583098

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate (CID 102255567) is methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate is COC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is UGZTXYZHZQUOIV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,17(20)21-3)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h4-13,16,19H,1-3H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 283.37 g/mol, XLogP of 4.04, 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-phenylpropanoate is sourced from PubChem (CID 102255567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).