4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C22H33N5O6 — CID 18237919

IUPAC4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C22H33N5O6/c1-4-12(2)18(21(31)26-16(22(32)33)11-17(24)28)27-20(30)15(25-19(29)13(3)23)10-14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,4,10-11,23H2,1-3H3,(H2,24,28)(H,25,29)(H,26,31)(H,27,30)(H,32,33)
InChIKeyKLBYKICNVAUIIQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP-0.96
Rot. Bonds13

About 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18237919) has the molecular formula C22H33N5O6 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID18237919
Molecular FormulaC22H33N5O6
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C22H33N5O6/c1-4-12(2)18(21(31)26-16(22(32)33)11-17(24)28)27-20(30)15(25-19(29)13(3)23)10-14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,4,10-11,23H2,1-3H3,(H2,24,28)(H,25,29)(H,26,31)(H,27,30)(H,32,33)
InChIKeyKLBYKICNVAUIIQ-UHFFFAOYSA-N
XLogP-0.96
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18296981
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18237934
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221848
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10284218
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18233556
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18238791
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18501671
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18219234
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18238982
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19953944

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18237919) is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KLBYKICNVAUIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6/c1-4-12(2)18(21(31)26-16(22(32)33)11-17(24)28)27-20(30)15(25-19(29)13(3)23)10-14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,4,10-11,23H2,1-3H3,(H2,24,28)(H,25,29)(H,26,31)(H,27,30)(H,32,33).
What are the key properties of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 463.54 g/mol, XLogP of -0.96, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18237919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).