(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine

C17H29N5O3 — CID 162183869

IUPAC(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
SMILESC=Cc1ccccc1CC(=O)N[C@@H](CC(N)=O)C(=O)NC.CN.CN
InChIInChI=1S/C15H19N3O3.2CH5N/c1-3-10-6-4-5-7-11(10)8-14(20)18-12(9-13(16)19)15(21)17-2;2*1-2/h3-7,12H,1,8-9H2,2H3,(H2,16,19)(H,17,21)(H,18,20);2*2H2,1H3/t12-;;/m0../s1
InChIKeyZPKCRAXDLPOCGU-LTCKWSDVSA-N
MW351.45 g/mol
LogP-0.87
Rot. Bonds7

About (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine

(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine (PubChem CID 162183869) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine.

Molecular Properties

Compound Name(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
PubChem CID162183869
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
SMILESC=Cc1ccccc1CC(=O)N[C@@H](CC(N)=O)C(=O)NC.CN.CN
InChIInChI=1S/C15H19N3O3.2CH5N/c1-3-10-6-4-5-7-11(10)8-14(20)18-12(9-13(16)19)15(21)17-2;2*1-2/h3-7,12H,1,8-9H2,2H3,(H2,16,19)(H,17,21)(H,18,20);2*2H2,1H3/t12-;;/m0../s1
InChIKeyZPKCRAXDLPOCGU-LTCKWSDVSA-N
XLogP-0.87
TPSA153.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide
CID 58709545
(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide
CID 58709557
(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 161154482
methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide
CID 160909919
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
(2S)-N-methyl-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]butanediamide
CID 58709460
(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide
CID 58709586
4-amino-2-[[2-(2-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 43216762
(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide
CID 58709539
methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
CID 159425816
(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
CID 58709468
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine?
The IUPAC name of (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine (CID 162183869) is (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine.
What is the SMILES notation for (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine?
The canonical SMILES for (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine is C=Cc1ccccc1CC(=O)N[C@@H](CC(N)=O)C(=O)NC.CN.CN.
What is the InChIKey of (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine?
The InChIKey is ZPKCRAXDLPOCGU-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H19N3O3.2CH5N/c1-3-10-6-4-5-7-11(10)8-14(20)18-12(9-13(16)19)15(21)17-2;2*1-2/h3-7,12H,1,8-9H2,2H3,(H2,16,19)(H,17,21)(H,18,20);2*2H2,1H3/t12-;;/m0../s1.
What are the key properties of (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine?
(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine has a molecular weight of 351.45 g/mol, XLogP of -0.87, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine is sourced from PubChem (CID 162183869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).