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

C9H17N3O4 — CID 18218188

IUPAC2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyKWBQPGIYEZKDEG-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.59
Rot. Bonds6

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

2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid (PubChem CID 18218188) 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]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid
PubChem CID18218188
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyKWBQPGIYEZKDEG-UHFFFAOYSA-N
XLogP-1.59
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid (CID 18218188) is 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid?
The InChIKey is KWBQPGIYEZKDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid?
2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.59, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 18218188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).