2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

C16H22N4O5 — CID 18235515

IUPAC2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O5/c1-10(17)15(23)19-8-13(21)18-9-14(22)20-12(16(24)25)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,17H2,1H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)
InChIKeyMXXYTNHROXMBSY-UHFFFAOYSA-N
MW350.38 g/mol
LogP-1.62
Rot. Bonds9

About 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18235515) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID18235515
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O5/c1-10(17)15(23)19-8-13(21)18-9-14(22)20-12(16(24)25)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,17H2,1H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)
InChIKeyMXXYTNHROXMBSY-UHFFFAOYSA-N
XLogP-1.62
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235458
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
CID 167455115
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
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
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
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18254638

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18235515) is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is MXXYTNHROXMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-10(17)15(23)19-8-13(21)18-9-14(22)20-12(16(24)25)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,17H2,1H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 350.38 g/mol, XLogP of -1.62, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18235515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).