3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C22H32N4O7 — CID 18299598

IUPAC3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C22H32N4O7/c1-12(2)9-15(23)19(29)25-16(10-14-7-5-4-6-8-14)21(31)26-17(11-18(27)28)20(30)24-13(3)22(32)33/h4-8,12-13,15-17H,9-11,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)
InChIKeyPVICONAZHPJYDM-UHFFFAOYSA-N
MW464.52 g/mol
LogP-0.36
Rot. Bonds13

About 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18299598) has the molecular formula C22H32N4O7 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18299598
Molecular FormulaC22H32N4O7
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Name3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C22H32N4O7/c1-12(2)9-15(23)19(29)25-16(10-14-7-5-4-6-8-14)21(31)26-17(11-18(27)28)20(30)24-13(3)22(32)33/h4-8,12-13,15-17H,9-11,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)
InChIKeyPVICONAZHPJYDM-UHFFFAOYSA-N
XLogP-0.36
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18299638
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301591
(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418166
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22703506
(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10257908
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18299614
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18301794
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18299598) is 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is PVICONAZHPJYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O7/c1-12(2)9-15(23)19(29)25-16(10-14-7-5-4-6-8-14)21(31)26-17(11-18(27)28)20(30)24-13(3)22(32)33/h4-8,12-13,15-17H,9-11,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33).
What are the key properties of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 464.52 g/mol, XLogP of -0.36, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18299598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).