3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid

C13H23N3O5 — CID 59889354

IUPAC3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid
SMILESCCCC(=O)N(C)C(C)C(=O)NC(CC(=O)O)C(=O)NC
InChIInChI=1S/C13H23N3O5/c1-5-6-10(17)16(4)8(2)12(20)15-9(7-11(18)19)13(21)14-3/h8-9H,5-7H2,1-4H3,(H,14,21)(H,15,20)(H,18,19)
InChIKeyPDKMRZWIYPUPJZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP-0.66
Rot. Bonds8

About 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid

3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid (PubChem CID 59889354) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid
PubChem CID59889354
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid
SMILESCCCC(=O)N(C)C(C)C(=O)NC(CC(=O)O)C(=O)NC
InChIInChI=1S/C13H23N3O5/c1-5-6-10(17)16(4)8(2)12(20)15-9(7-11(18)19)13(21)14-3/h8-9H,5-7H2,1-4H3,(H,14,21)(H,15,20)(H,18,19)
InChIKeyPDKMRZWIYPUPJZ-UHFFFAOYSA-N
XLogP-0.66
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Acetylaspartylglutamic acid
CID 188803
ZY-15106
CID 71120
Aspartylleucine
CID 332962
Aspartylglycine
CID 151148
N-Acetylasparagine
CID 99715
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Glycyl-L-asparagine
CID 99282
N-Acetyl-alpha-aspartylglutamic acid
CID 5255
Val-Asp
CID 7009608
Aspartyl-aspartic acid
CID 471583
Sakacin A
CID 382302
2-(1-Methyl-3-oxopiperazin-2-yl)acetic acid
CID 653824

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid (CID 59889354) is 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid is CCCC(=O)N(C)C(C)C(=O)NC(CC(=O)O)C(=O)NC.
What is the InChIKey of 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is PDKMRZWIYPUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-5-6-10(17)16(4)8(2)12(20)15-9(7-11(18)19)13(21)14-3/h8-9H,5-7H2,1-4H3,(H,14,21)(H,15,20)(H,18,19).
What are the key properties of 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid?
3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 301.34 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 59889354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).