2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C19H36N4O6 — CID 18745087

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C19H36N4O6/c1-9(2)7-13(19(28)29)21-17(26)14(10(3)4)23-18(27)15(11(5)6)22-16(25)12(20)8-24/h9-15,24H,7-8,20H2,1-6H3,(H,21,26)(H,22,25)(H,23,27)(H,28,29)
InChIKeyRNQGEBLMKUPGPG-UHFFFAOYSA-N
MW416.52 g/mol
LogP-0.80
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18745087) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18745087
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C19H36N4O6/c1-9(2)7-13(19(28)29)21-17(26)14(10(3)4)23-18(27)15(11(5)6)22-16(25)12(20)8-24/h9-15,24H,7-8,20H2,1-6H3,(H,21,26)(H,22,25)(H,23,27)(H,28,29)
InChIKeyRNQGEBLMKUPGPG-UHFFFAOYSA-N
XLogP-0.80
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 ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18741491
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-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18262374
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18743410
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18742691
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18246497
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18744910
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224171
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18743894
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 145457694
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 138911104

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18745087) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RNQGEBLMKUPGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-9(2)7-13(19(28)29)21-17(26)14(10(3)4)23-18(27)15(11(5)6)22-16(25)12(20)8-24/h9-15,24H,7-8,20H2,1-6H3,(H,21,26)(H,22,25)(H,23,27)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 416.52 g/mol, XLogP of -0.80, 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-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18745087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).