2-(dimethylaminocarbamoylamino)butanoic acid

C7H15N3O3 — CID 83018515

IUPAC2-(dimethylaminocarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NN(C)C)C(=O)O
InChIInChI=1S/C7H15N3O3/c1-4-5(6(11)12)8-7(13)9-10(2)3/h5H,4H2,1-3H3,(H,11,12)(H2,8,9,13)
InChIKeyCLFYNMCJUTZGEF-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.37
Rot. Bonds4

About 2-(dimethylaminocarbamoylamino)butanoic acid

2-(dimethylaminocarbamoylamino)butanoic acid (PubChem CID 83018515) has the molecular formula C7H15N3O3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(dimethylaminocarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-(dimethylaminocarbamoylamino)butanoic acid
PubChem CID83018515
Molecular FormulaC7H15N3O3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name2-(dimethylaminocarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NN(C)C)C(=O)O
InChIInChI=1S/C7H15N3O3/c1-4-5(6(11)12)8-7(13)9-10(2)3/h5H,4H2,1-3H3,(H,11,12)(H2,8,9,13)
InChIKeyCLFYNMCJUTZGEF-UHFFFAOYSA-N
XLogP-0.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103112496
2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 113408715
2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 113363699
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
CID 83205276
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 113363370
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
CID 103513419
(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
2-(cyclohexylcarbamoylamino)butanoic acid
CID 43469984
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
CID 103995647

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminocarbamoylamino)butanoic acid?
The IUPAC name of 2-(dimethylaminocarbamoylamino)butanoic acid (CID 83018515) is 2-(dimethylaminocarbamoylamino)butanoic acid.
What is the SMILES notation for 2-(dimethylaminocarbamoylamino)butanoic acid?
The canonical SMILES for 2-(dimethylaminocarbamoylamino)butanoic acid is CCC(NC(=O)NN(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylaminocarbamoylamino)butanoic acid?
The InChIKey is CLFYNMCJUTZGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O3/c1-4-5(6(11)12)8-7(13)9-10(2)3/h5H,4H2,1-3H3,(H,11,12)(H2,8,9,13).
What are the key properties of 2-(dimethylaminocarbamoylamino)butanoic acid?
2-(dimethylaminocarbamoylamino)butanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminocarbamoylamino)butanoic acid is sourced from PubChem (CID 83018515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).