2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid

C14H29N3O3 — CID 79801991

IUPAC2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-6-14(4,12(18)19)16-13(20)15-9-7-8-10-17(5)11(2)3/h11H,6-10H2,1-5H3,(H,18,19)(H2,15,16,20)
InChIKeyHREZNZUNJZHVFT-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.66
Rot. Bonds9

About 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid

2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid (PubChem CID 79801991) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
PubChem CID79801991
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-6-14(4,12(18)19)16-13(20)15-9-7-8-10-17(5)11(2)3/h11H,6-10H2,1-5H3,(H,18,19)(H2,15,16,20)
InChIKeyHREZNZUNJZHVFT-UHFFFAOYSA-N
XLogP1.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]propanoic acid
CID 62635858
2-ethyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 79803428
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
2,2-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 71936802
2-methoxy-2-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 113233457
3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
CID 81066484
2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 79801540
2-(tert-butylamino)-N-[4-[methyl(propan-2-yl)amino]butyl]acetamide
CID 78958479
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878
2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
CID 79264253

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid (CID 79801991) is 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid is CCC(C)(NC(=O)NCCCCN(C)C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid?
The InChIKey is HREZNZUNJZHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-6-14(4,12(18)19)16-13(20)15-9-7-8-10-17(5)11(2)3/h11H,6-10H2,1-5H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid?
2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid has a molecular weight of 287.40 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid is sourced from PubChem (CID 79801991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).