ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine

C16H28N2O3 — CID 91439308

IUPACethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
SMILESCC.CNC.COC(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C12H15NO3.C2H7N.C2H6/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10;1-3-2;1-2/h3-7,11H,8H2,1-2H3,(H,13,14);3H,1-2H3;1-2H3
InChIKeyGUZXHSOOTLNAJE-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.77
Rot. Bonds4

About ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine

ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine (PubChem CID 91439308) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine.

Molecular Properties

Compound Nameethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
PubChem CID91439308
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
SMILESCC.CNC.COC(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C12H15NO3.C2H7N.C2H6/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10;1-3-2;1-2/h3-7,11H,8H2,1-2H3,(H,13,14);3H,1-2H3;1-2H3
InChIKeyGUZXHSOOTLNAJE-UHFFFAOYSA-N
XLogP1.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)
CID 159994995
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine?
The IUPAC name of ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine (CID 91439308) is ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine.
What is the SMILES notation for ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine?
The canonical SMILES for ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine is CC.CNC.COC(=O)C(Cc1ccccc1)NC(C)=O.
What is the InChIKey of ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine?
The InChIKey is GUZXHSOOTLNAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C2H7N.C2H6/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10;1-3-2;1-2/h3-7,11H,8H2,1-2H3,(H,13,14);3H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine?
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine has a molecular weight of 296.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine is sourced from PubChem (CID 91439308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).