2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C23H28N4O6 — CID 18490161

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H28N4O6/c24-13-20(29)25-17(11-15-7-3-1-4-8-15)21(30)27-19(14-28)22(31)26-18(23(32)33)12-16-9-5-2-6-10-16/h1-10,17-19,28H,11-14,24H2,(H,25,29)(H,26,31)(H,27,30)(H,32,33)
InChIKeyAATBQJZZEHQGOB-UHFFFAOYSA-N
MW456.50 g/mol
LogP-1.04
Rot. Bonds12

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18490161) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18490161
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H28N4O6/c24-13-20(29)25-17(11-15-7-3-1-4-8-15)21(30)27-19(14-28)22(31)26-18(23(32)33)12-16-9-5-2-6-10-16/h1-10,17-19,28H,11-14,24H2,(H,25,29)(H,26,31)(H,27,30)(H,32,33)
InChIKeyAATBQJZZEHQGOB-UHFFFAOYSA-N
XLogP-1.04
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]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-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18490908
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490149
3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18490715
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
CID 21307576
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid
CID 87378706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 18490161) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is AATBQJZZEHQGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c24-13-20(29)25-17(11-15-7-3-1-4-8-15)21(30)27-19(14-28)22(31)26-18(23(32)33)12-16-9-5-2-6-10-16/h1-10,17-19,28H,11-14,24H2,(H,25,29)(H,26,31)(H,27,30)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 456.50 g/mol, XLogP of -1.04, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18490161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).