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

C19H36N4O6 — CID 18236761

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

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

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18236761) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18236761
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C19H36N4O6/c1-9(2)7-13(21-16(25)11(5)20)17(26)22-14(8-10(3)4)18(27)23-15(12(6)24)19(28)29/h9-15,24H,7-8,20H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyQPBSRMDNJOTFAL-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)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18239139
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237156
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 71376188
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250830
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18741443
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18236868
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 145455650
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145458126
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 18236761) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QPBSRMDNJOTFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-9(2)7-13(21-16(25)11(5)20)17(26)22-14(8-10(3)4)18(27)23-15(12(6)24)19(28)29/h9-15,24H,7-8,20H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic 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)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18236761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).