2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid

C9H17N3O4 — CID 65224539

IUPAC2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-2-5(9(15)16)4-12-8(14)6(10)3-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyRZMZCMPWJYPJRB-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.58
Rot. Bonds7

About 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid

2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid (PubChem CID 65224539) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid
PubChem CID65224539
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-2-5(9(15)16)4-12-8(14)6(10)3-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyRZMZCMPWJYPJRB-UHFFFAOYSA-N
XLogP-1.58
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-aminobutanoylamino)methyl]butanoic acid
CID 65224441
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
2-amino-N-(2-methylbutyl)butanediamide
CID 62692665
3-[(2,4-diamino-4-oxobutanoyl)amino]-2-hydroxypropanoic acid
CID 66168013
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224533
2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid
CID 65224036
2-amino-N-(2,2-dihydroxyethyl)butanediamide
CID 154111575
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
2-amino-N-(3-hydroxybutyl)butanediamide
CID 64912890
2-[[(2-amino-4-methylpentanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475476
2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107475516
2-amino-N-ethylsulfonylbutanediamide
CID 103306832

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid (CID 65224539) is 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid is CCC(CNC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid?
The InChIKey is RZMZCMPWJYPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-2-5(9(15)16)4-12-8(14)6(10)3-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid?
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65224539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).