3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C19H25N5O8 — CID 18249351

IUPAC3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N5O8/c20-11(7-16(27)28)17(29)22-9-15(26)23-12(8-14(21)25)18(30)24-13(19(31)32)6-10-4-2-1-3-5-10/h1-5,11-13H,6-9,20H2,(H2,21,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)
InChIKeyKOSFHWWTKGDEKK-UHFFFAOYSA-N
MW451.44 g/mol
LogP-2.92
Rot. Bonds13

About 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249351) has the molecular formula C19H25N5O8 and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18249351
Molecular FormulaC19H25N5O8
Molecular Weight451.44 g/mol
Exact Mass451.17
IUPAC Name3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N5O8/c20-11(7-16(27)28)17(29)22-9-15(26)23-12(8-14(21)25)18(30)24-13(19(31)32)6-10-4-2-1-3-5-10/h1-5,11-13H,6-9,20H2,(H2,21,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)
InChIKeyKOSFHWWTKGDEKK-UHFFFAOYSA-N
XLogP-2.92
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 5-2.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic 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

3-amino-4-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219411
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
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18255436
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697923
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 11422778
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247676
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22654626
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22657420
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265495

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249351) is 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is KOSFHWWTKGDEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O8/c20-11(7-16(27)28)17(29)22-9-15(26)23-12(8-14(21)25)18(30)24-13(19(31)32)6-10-4-2-1-3-5-10/h1-5,11-13H,6-9,20H2,(H2,21,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32).
What are the key properties of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 451.44 g/mol, XLogP of -2.92, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).