3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid

C12H25N3O3 — CID 61189216

IUPAC3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid
SMILESCN(C)CCNC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-12(2,3)15(8-6-10(16)17)11(18)13-7-9-14(4)5/h6-9H2,1-5H3,(H,13,18)(H,16,17)
InChIKeyDSHALHFYKZBILU-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.83
Rot. Bonds6

About 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid

3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid (PubChem CID 61189216) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid
PubChem CID61189216
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid
SMILESCN(C)CCNC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-12(2,3)15(8-6-10(16)17)11(18)13-7-9-14(4)5/h6-9H2,1-5H3,(H,13,18)(H,16,17)
InChIKeyDSHALHFYKZBILU-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 61191596
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3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid
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2-[tert-butyl-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]amino]acetic acid
CID 79256526
2-[tert-butyl-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]amino]acetic acid
CID 79256527
3-[tert-butyl-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 106106032
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
2-(dimethylamino)ethylcarbamic acid;hydrochloride
CID 118321795
6-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65289219
2-(dimethylamino)ethylcarbamoyl-ethylcarbamic acid
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CID 64699841

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid (CID 61189216) is 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid is CN(C)CCNC(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is DSHALHFYKZBILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-12(2,3)15(8-6-10(16)17)11(18)13-7-9-14(4)5/h6-9H2,1-5H3,(H,13,18)(H,16,17).
What are the key properties of 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid?
3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 61189216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).