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

C20H38N4O5 — CID 18236933

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)N)C(C)C)C(=O)O
InChIInChI=1S/C20H38N4O5/c1-10(2)8-14(22-17(25)13(7)21)18(26)24-16(12(5)6)19(27)23-15(20(28)29)9-11(3)4/h10-16H,8-9,21H2,1-7H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)
InChIKeyGUDUMCCIOVONNF-UHFFFAOYSA-N
MW414.55 g/mol
LogP0.62
Rot. Bonds12

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

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18236933) has the molecular formula C20H38N4O5 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18236933
Molecular FormulaC20H38N4O5
Molecular Weight414.55 g/mol
Exact Mass414.28
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)N)C(C)C)C(=O)O
InChIInChI=1S/C20H38N4O5/c1-10(2)8-14(22-17(25)13(7)21)18(26)24-16(12(5)6)19(27)23-15(20(28)29)9-11(3)4/h10-16H,8-9,21H2,1-7H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)
InChIKeyGUDUMCCIOVONNF-UHFFFAOYSA-N
XLogP0.62
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic 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
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18239139
(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
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
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-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18745087
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18492442

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18236933) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)N)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is GUDUMCCIOVONNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5/c1-10(2)8-14(22-17(25)13(7)21)18(26)24-16(12(5)6)19(27)23-15(20(28)29)9-11(3)4/h10-16H,8-9,21H2,1-7H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 414.55 g/mol, XLogP of 0.62, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18236933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).