3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

C20H27N5O8 — CID 18233447

IUPAC3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H27N5O8/c1-10(21)17(29)23-12(8-15(22)26)18(30)24-13(9-16(27)28)19(31)25-14(20(32)33)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9,21H2,1H3,(H2,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)(H,32,33)
InChIKeyGDAIREORBMJNBA-UHFFFAOYSA-N
MW465.46 g/mol
LogP-2.53
Rot. Bonds13

About 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 18233447) has the molecular formula C20H27N5O8 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
PubChem CID18233447
Molecular FormulaC20H27N5O8
Molecular Weight465.46 g/mol
Exact Mass465.19
IUPAC Name3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H27N5O8/c1-10(21)17(29)23-12(8-15(22)26)18(30)24-13(9-16(27)28)19(31)25-14(20(32)33)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9,21H2,1H3,(H2,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)(H,32,33)
InChIKeyGDAIREORBMJNBA-UHFFFAOYSA-N
XLogP-2.53
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 5-2.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18233467
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233652
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18238982
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18238791
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
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18746555
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18750349
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22703296
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237789

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 18233447) is 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The InChIKey is GDAIREORBMJNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O8/c1-10(21)17(29)23-12(8-15(22)26)18(30)24-13(9-16(27)28)19(31)25-14(20(32)33)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9,21H2,1H3,(H2,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)(H,32,33).
What are the key properties of 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 465.46 g/mol, XLogP of -2.53, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18233447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).