3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid

C16H30N2O3 — CID 106005357

IUPAC3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCCCC1CCCC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)18(12-10-14(19)20)15(21)17-11-6-9-13-7-4-5-8-13/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQMYYEBNAVOUBRQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.24
Rot. Bonds7

About 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid

3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid (PubChem CID 106005357) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid
PubChem CID106005357
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCCCC1CCCC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)18(12-10-14(19)20)15(21)17-11-6-9-13-7-4-5-8-13/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQMYYEBNAVOUBRQ-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl(3-ethoxypropylcarbamoyl)amino]propanoic acid
CID 61191596
3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid
CID 61189216
4-(3-cyclodecylpropylamino)-4-oxobutanoic acid
CID 146506489
1-cyclohexyl-3-(3-cyclopentylpropyl)-1-methylurea
CID 78892469
3-(3-cyclopentylpropyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110896342
4-[2-cyclopentylethylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61205751
3-cyclohexylpropylcarbamic acid
CID 54479876
5-(3-cyclopentylpropylamino)pentanoic acid
CID 106004168
3-[2-cyclopentylethyl(methyl)amino]propanoic acid
CID 115218342
6-(3-cyclopentylpropylcarbamoylamino)-4-methylhexanoic acid
CID 106005327
6-(4-cyclopentylbutanoylamino)hexanoic acid
CID 119220158
3-(3-cyclopentylpropyl)-1-methyl-1-(2-phenylethyl)urea
CID 87007292

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid (CID 106005357) is 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)NCCCC1CCCC1.
What is the InChIKey of 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid?
The InChIKey is QMYYEBNAVOUBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)18(12-10-14(19)20)15(21)17-11-6-9-13-7-4-5-8-13/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid?
3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(3-cyclopentylpropylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 106005357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).