2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid

C14H25N5O6 — CID 22652236

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H25N5O6/c1-6(2)11(14(24)25)19-10(21)5-17-12(22)7(3)18-13(23)8(15)4-9(16)20/h6-8,11H,4-5,15H2,1-3H3,(H2,16,20)(H,17,22)(H,18,23)(H,19,21)(H,24,25)
InChIKeyMEHYEQWANQXNQP-UHFFFAOYSA-N
MW359.38 g/mol
LogP-2.96
Rot. Bonds10

About 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 22652236) has the molecular formula C14H25N5O6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid
PubChem CID22652236
Molecular FormulaC14H25N5O6
Molecular Weight359.38 g/mol
Exact Mass359.18
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H25N5O6/c1-6(2)11(14(24)25)19-10(21)5-17-12(22)7(3)18-13(23)8(15)4-9(16)20/h6-8,11H,4-5,15H2,1-3H3,(H2,16,20)(H,17,22)(H,18,23)(H,19,21)(H,24,25)
InChIKeyMEHYEQWANQXNQP-UHFFFAOYSA-N
XLogP-2.96
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22654892
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 101266612
2-amino-N-[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 20833007
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22652230
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22653024
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 22655254
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
CID 22653015
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
CID 89038414
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid
CID 22700718
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid (CID 22652236) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is MEHYEQWANQXNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6/c1-6(2)11(14(24)25)19-10(21)5-17-12(22)7(3)18-13(23)8(15)4-9(16)20/h6-8,11H,4-5,15H2,1-3H3,(H2,16,20)(H,17,22)(H,18,23)(H,19,21)(H,24,25).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 359.38 g/mol, XLogP of -2.96, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22652236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).