2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide

C9H18N4O3 — CID 174452502

IUPAC2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCC(=O)C(N)C(N)=O
InChIInChI=1S/C9H18N4O3/c1-4(2)6(10)9(16)13-3-5(14)7(11)8(12)15/h4,6-7H,3,10-11H2,1-2H3,(H2,12,15)(H,13,16)
InChIKeyYAEKPMGZFOMQMY-UHFFFAOYSA-N
MW230.27 g/mol
LogP-2.53
Rot. Bonds6

About 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide

2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide (PubChem CID 174452502) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide
PubChem CID174452502
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Name2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCC(=O)C(N)C(N)=O
InChIInChI=1S/C9H18N4O3/c1-4(2)6(10)9(16)13-3-5(14)7(11)8(12)15/h4,6-7H,3,10-11H2,1-2H3,(H2,12,15)(H,13,16)
InChIKeyYAEKPMGZFOMQMY-UHFFFAOYSA-N
XLogP-2.53
TPSA141.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-2.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2R)-2-amino-3-methyl-N-(2-methylprop-2-enyl)butanamide
CID 104940094
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
2-amino-N-(2-chloroprop-2-enyl)-3-methylbutanamide
CID 115734359
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
ethenyl 2-[(2-amino-3-methylbutanoyl)amino]acetate
CID 178083422
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
(2S)-2-amino-N-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82962169
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide (CID 174452502) is 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide is CC(C)C(N)C(=O)NCC(=O)C(N)C(N)=O.
What is the InChIKey of 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide?
The InChIKey is YAEKPMGZFOMQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3/c1-4(2)6(10)9(16)13-3-5(14)7(11)8(12)15/h4,6-7H,3,10-11H2,1-2H3,(H2,12,15)(H,13,16).
What are the key properties of 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide?
2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide has a molecular weight of 230.27 g/mol, XLogP of -2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide is sourced from PubChem (CID 174452502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).