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

C18H32N4O7 — CID 18301991

IUPAC3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7/c1-8(2)6-11(19)15(25)22-14(9(3)4)17(27)21-12(7-13(23)24)16(26)20-10(5)18(28)29/h8-12,14H,6-7,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyFVJHUEKBRMBLOR-UHFFFAOYSA-N
MW416.48 g/mol
LogP-0.95
Rot. Bonds12

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

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18301991) 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-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18301991
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7/c1-8(2)6-11(19)15(25)22-14(9(3)4)17(27)21-12(7-13(23)24)16(26)20-10(5)18(28)29/h8-12,14H,6-7,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyFVJHUEKBRMBLOR-UHFFFAOYSA-N
XLogP-0.95
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
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-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704813
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18298729
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22704024
4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704499
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18301997
3-amino-4-[[1-[[5-amino-1-[[1-[[1-(1-carboxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 23354938
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18298736
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941591

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18301991) is 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)C(C)C.
What is the InChIKey of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is FVJHUEKBRMBLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-8(2)6-11(19)15(25)22-14(9(3)4)17(27)21-12(7-13(23)24)16(26)20-10(5)18(28)29/h8-12,14H,6-7,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29).
What are the key properties of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 416.48 g/mol, XLogP of -0.95, 12 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-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18301991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).