2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C19H36N4O6 — CID 18236483

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)O
InChIInChI=1S/C19H36N4O6/c1-7-10(4)14(22-16(25)11(5)20)17(26)23-15(12(6)24)18(27)21-13(19(28)29)8-9(2)3/h9-15,24H,7-8,20H2,1-6H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeyQSMOKKIIHZPPIG-UHFFFAOYSA-N
MW416.52 g/mol
LogP-0.65
Rot. Bonds12

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18236483) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID18236483
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)O
InChIInChI=1S/C19H36N4O6/c1-7-10(4)14(22-16(25)11(5)20)17(26)23-15(12(6)24)18(27)21-13(19(28)29)8-9(2)3/h9-15,24H,7-8,20H2,1-6H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeyQSMOKKIIHZPPIG-UHFFFAOYSA-N
XLogP-0.65
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18297986
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18239139
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18261060
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18258404
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18239125
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18748902
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18221781
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18236358
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18239114
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18480687
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18483344
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18297886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 18236483) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is QSMOKKIIHZPPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-7-10(4)14(22-16(25)11(5)20)17(26)23-15(12(6)24)18(27)21-13(19(28)29)8-9(2)3/h9-15,24H,7-8,20H2,1-6H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 416.52 g/mol, XLogP of -0.65, 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-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18236483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).