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

C18H32N4O7 — CID 22706086

IUPAC3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C18H32N4O7/c1-5-10(4)15(22-16(27)11(19)6-9(2)3)18(29)21-12(7-13(23)24)17(28)20-8-14(25)26/h9-12,15H,5-8,19H2,1-4H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)
InChIKeyGZGCARWYGKGEAE-UHFFFAOYSA-N
MW416.48 g/mol
LogP-0.95
Rot. Bonds13

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

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 22706086) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID22706086
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C18H32N4O7/c1-5-10(4)15(22-16(27)11(19)6-9(2)3)18(29)21-12(7-13(23)24)17(28)20-8-14(25)26/h9-12,15H,5-8,19H2,1-4H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)
InChIKeyGZGCARWYGKGEAE-UHFFFAOYSA-N
XLogP-0.95
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 22703430
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 10079246
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid
CID 22706246
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22706346
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 22706046
4-amino-5-[[3-carboxy-1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263837
4-amino-5-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696780
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 145456357
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22703730

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 22706086) is 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is GZGCARWYGKGEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-5-10(4)15(22-16(27)11(19)6-9(2)3)18(29)21-12(7-13(23)24)17(28)20-8-14(25)26/h9-12,15H,5-8,19H2,1-4H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 416.48 g/mol, XLogP of -0.95, 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-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22706086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).