(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane

C17H28N4O3 — CID 167455115

IUPAC(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
SMILESCC.CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C15H22N4O3.C2H6/c1-10(16)14(21)18-9-13(20)19-12(15(22)17-2)8-11-6-4-3-5-7-11;1-2/h3-7,10,12H,8-9,16H2,1-2H3,(H,17,22)(H,18,21)(H,19,20);1-2H3/t10-,12-;/m0./s1
InChIKeyFFFOPDDOHYXWCN-JGAZGGJJSA-N
MW336.44 g/mol
LogP-0.05
Rot. Bonds7

About (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane

(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane (PubChem CID 167455115) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
PubChem CID167455115
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
SMILESCC.CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C15H22N4O3.C2H6/c1-10(16)14(21)18-9-13(20)19-12(15(22)17-2)8-11-6-4-3-5-7-11;1-2/h3-7,10,12H,8-9,16H2,1-2H3,(H,17,22)(H,18,21)(H,19,20);1-2H3/t10-,12-;/m0./s1
InChIKeyFFFOPDDOHYXWCN-JGAZGGJJSA-N
XLogP-0.05
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235458
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18235690
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18235496
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18237093
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 11440760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane (CID 167455115) is (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane is CC.CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane?
The InChIKey is FFFOPDDOHYXWCN-JGAZGGJJSA-N. The full InChI is InChI=1S/C15H22N4O3.C2H6/c1-10(16)14(21)18-9-13(20)19-12(15(22)17-2)8-11-6-4-3-5-7-11;1-2/h3-7,10,12H,8-9,16H2,1-2H3,(H,17,22)(H,18,21)(H,19,20);1-2H3/t10-,12-;/m0./s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane?
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane has a molecular weight of 336.44 g/mol, XLogP of -0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane is sourced from PubChem (CID 167455115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).