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

C21H38N4O7 — CID 18298729

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C21H38N4O7/c1-10(2)7-13(22)18(28)23-14(8-11(3)4)19(29)25-17(12(5)6)20(30)24-15(21(31)32)9-16(26)27/h10-15,17H,7-9,22H2,1-6H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32)
InChIKeyGFOSQIOVDXNTHS-UHFFFAOYSA-N
MW458.56 g/mol
LogP0.08
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 18298729) has the molecular formula C21H38N4O7 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID18298729
Molecular FormulaC21H38N4O7
Molecular Weight458.56 g/mol
Exact Mass458.27
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C21H38N4O7/c1-10(2)7-13(22)18(28)23-14(8-11(3)4)19(29)25-17(12(5)6)20(30)24-15(21(31)32)9-16(26)27/h10-15,17H,7-9,22H2,1-6H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32)
InChIKeyGFOSQIOVDXNTHS-UHFFFAOYSA-N
XLogP0.08
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-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]-4-methylpentanoic acid
CID 18298736
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254288
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
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
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301991
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 175768432
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-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22706498
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18247693
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 73345957

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 18298729) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(CC(C)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]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is GFOSQIOVDXNTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O7/c1-10(2)7-13(22)18(28)23-14(8-11(3)4)19(29)25-17(12(5)6)20(30)24-15(21(31)32)9-16(26)27/h10-15,17H,7-9,22H2,1-6H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 458.56 g/mol, XLogP of 0.08, 14 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]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18298729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).