methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate

C16H23NO3 — CID 56789344

IUPACmethyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)Cc1cccc(C)c1)C(C)C
InChIInChI=1S/C16H23NO3/c1-12(2)17(9-8-16(19)20-4)15(18)11-14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeySUMYUBNDCRAWCV-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.34
Rot. Bonds6

About methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate

methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate (PubChem CID 56789344) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate
PubChem CID56789344
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)Cc1cccc(C)c1)C(C)C
InChIInChI=1S/C16H23NO3/c1-12(2)17(9-8-16(19)20-4)15(18)11-14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeySUMYUBNDCRAWCV-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
2-(3-aminophenyl)-N-(2-methoxyethyl)-N-propan-2-ylacetamide
CID 82947951
N-tert-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132702925
2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132704405
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
3-[[2-(2-methoxy-5-methylphenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830398
methyl 3-[ethyl-[2-(3-methoxyphenyl)acetyl]amino]propanoate
CID 61009469
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 132704874
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
2-[(4-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132657637
N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 62367088

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate?
The IUPAC name of methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate (CID 56789344) is methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate is COC(=O)CCN(C(=O)Cc1cccc(C)c1)C(C)C.
What is the InChIKey of methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate?
The InChIKey is SUMYUBNDCRAWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)17(9-8-16(19)20-4)15(18)11-14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3.
What are the key properties of methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate?
methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate is sourced from PubChem (CID 56789344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).