3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid

C9H17N3O4 — CID 106097819

IUPAC3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid
SMILESCC(C)(CC(N)=O)NC(=O)NCCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-9(2,5-6(10)13)12-8(16)11-4-3-7(14)15/h3-5H2,1-2H3,(H2,10,13)(H,14,15)(H2,11,12,16)
InChIKeyMJNVXAAVRVBDBY-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.59
Rot. Bonds6

About 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid

3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid (PubChem CID 106097819) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid
PubChem CID106097819
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid
SMILESCC(C)(CC(N)=O)NC(=O)NCCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-9(2,5-6(10)13)12-8(16)11-4-3-7(14)15/h3-5H2,1-2H3,(H2,10,13)(H,14,15)(H2,11,12,16)
InChIKeyMJNVXAAVRVBDBY-UHFFFAOYSA-N
XLogP-0.59
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylcarbamoylamino)-3-methylbutanamide
CID 106096139
5-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 114143086
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 106097791
3-(tert-butylcarbamoylamino)-3-methylbutanamide
CID 106096156
5-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 114143104
3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
CID 106097804
4-(2-carbamoyloxyethylcarbamoylamino)-4-methylpentanoic acid
CID 83204394
3-[3-(ethylamino)propanoylamino]-3-methylbutanamide
CID 106096656
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
3-[(2-amino-2-oxoethyl)carbamoylamino]propanoic acid
CID 14949739
3-[2-(dimethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 64699841

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid (CID 106097819) is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid is CC(C)(CC(N)=O)NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid?
The InChIKey is MJNVXAAVRVBDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-9(2,5-6(10)13)12-8(16)11-4-3-7(14)15/h3-5H2,1-2H3,(H2,10,13)(H,14,15)(H2,11,12,16).
What are the key properties of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid?
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 106097819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).