2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid

C18H32N4O7 — CID 22617404

IUPAC2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7/c1-8(2)6-11(19)16(26)20-10(5)15(25)22-14(9(3)4)17(27)21-12(18(28)29)7-13(23)24/h8-12,14H,6-7,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyVKFHWVVYTZRYNE-UHFFFAOYSA-N
MW416.48 g/mol
LogP-0.95
Rot. Bonds12

About 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 22617404) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID22617404
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7/c1-8(2)6-11(19)16(26)20-10(5)15(25)22-14(9(3)4)17(27)21-12(18(28)29)7-13(23)24/h8-12,14H,6-7,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyVKFHWVVYTZRYNE-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 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18298729
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301991
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
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
(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]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702670
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18298736
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18302002
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18247722

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid (CID 22617404) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is VKFHWVVYTZRYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-8(2)6-11(19)16(26)20-10(5)15(25)22-14(9(3)4)17(27)21-12(18(28)29)7-13(23)24/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 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic 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 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22617404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).