2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C20H28N6O8 — CID 22658114

IUPAC2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N6O8/c21-11(7-15(22)28)17(30)26-14(9-27)19(32)24-12(8-16(23)29)18(31)25-13(20(33)34)6-10-4-2-1-3-5-10/h1-5,11-14,27H,6-9,21H2,(H2,22,28)(H2,23,29)(H,24,32)(H,25,31)(H,26,30)(H,33,34)
InChIKeyALISIISFQLCMSO-UHFFFAOYSA-N
MW480.48 g/mol
LogP-4.16
Rot. Bonds14

About 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22658114) has the molecular formula C20H28N6O8 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID22658114
Molecular FormulaC20H28N6O8
Molecular Weight480.48 g/mol
Exact Mass480.20
IUPAC Name2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N6O8/c21-11(7-15(22)28)17(30)26-14(9-27)19(32)24-12(8-16(23)29)18(31)25-13(20(33)34)6-10-4-2-1-3-5-10/h1-5,11-14,27H,6-9,21H2,(H2,22,28)(H2,23,29)(H,24,32)(H,25,31)(H,26,30)(H,33,34)
InChIKeyALISIISFQLCMSO-UHFFFAOYSA-N
XLogP-4.16
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 5-4.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]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-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 22658154
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22657566
3-amino-4-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219411
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18477878
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22657581
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18742357
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247576
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252802
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 22657567
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 22657360
2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22653008
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145454257

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 22658114) is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is NC(=O)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ALISIISFQLCMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O8/c21-11(7-15(22)28)17(30)26-14(9-27)19(32)24-12(8-16(23)29)18(31)25-13(20(33)34)6-10-4-2-1-3-5-10/h1-5,11-14,27H,6-9,21H2,(H2,22,28)(H2,23,29)(H,24,32)(H,25,31)(H,26,30)(H,33,34).
What are the key properties of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 480.48 g/mol, XLogP of -4.16, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22658114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).