2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid

C15H31N3O3 — CID 79264253

IUPAC2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
SMILESCC(C)N(C)CCCCNC(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-12(2)17(6)10-8-7-9-16-14(21)18(11-13(19)20)15(3,4)5/h12H,7-11H2,1-6H3,(H,16,21)(H,19,20)
InChIKeyXPBXGACOVMVQCX-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.00
Rot. Bonds8

About 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid

2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid (PubChem CID 79264253) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
PubChem CID79264253
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Name2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
SMILESCC(C)N(C)CCCCNC(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-12(2)17(6)10-8-7-9-16-14(21)18(11-13(19)20)15(3,4)5/h12H,7-11H2,1-6H3,(H,16,21)(H,19,20)
InChIKeyXPBXGACOVMVQCX-UHFFFAOYSA-N
XLogP2.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]amino]acetic acid
CID 79256526
2-[2-methoxyethyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
CID 79272017
2-[tert-butyl-[3-(diethylamino)propylcarbamoyl]amino]acetic acid
CID 79256585
2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
CID 114128497
2,2-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 71936802
2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
CID 115521249
2-[tert-butyl-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]amino]acetic acid
CID 79256527
2-methoxy-2-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 113233457
2-(tert-butylamino)-N-[4-[methyl(propan-2-yl)amino]butyl]acetamide
CID 78958479
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
CID 79801991
(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114140545

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid (CID 79264253) is 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid is CC(C)N(C)CCCCNC(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid?
The InChIKey is XPBXGACOVMVQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-12(2)17(6)10-8-7-9-16-14(21)18(11-13(19)20)15(3,4)5/h12H,7-11H2,1-6H3,(H,16,21)(H,19,20).
What are the key properties of 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid?
2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid has a molecular weight of 301.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 79264253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).