3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid

C14H28N2O4 — CID 107201739

IUPAC3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
SMILESCN(CCCCCO)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-14(2,3)16(10-8-12(18)19)13(20)15(4)9-6-5-7-11-17/h17H,5-11H2,1-4H3,(H,18,19)
InChIKeyBEBRYBABWWZEEM-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.78
Rot. Bonds8

About 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid (PubChem CID 107201739) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
PubChem CID107201739
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
SMILESCN(CCCCCO)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-14(2,3)16(10-8-12(18)19)13(20)15(4)9-6-5-7-11-17/h17H,5-11H2,1-4H3,(H,18,19)
InChIKeyBEBRYBABWWZEEM-UHFFFAOYSA-N
XLogP1.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.78
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

3-[tert-butyl-[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 61428085
3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 113426183
3-[[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
CID 107201708
5-hydroxypentyl(methyl)carbamic acid
CID 90197062
2-[tert-butyl-[3-(dimethylamino)propyl-methylcarbamoyl]amino]acetic acid
CID 79257355
8-[4-hydroxybutyl(methyl)amino]octanoic acid
CID 170273810
3-[tert-butyl-[cyclopentyl(methyl)carbamoyl]amino]propanoic acid
CID 61194347
2-(tert-butylamino)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107199146
3-[tert-butyl-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 61199602
5-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107201655
N-(5-hydroxypentyl)-N,2,2-trimethylbutanamide
CID 107202384
4-amino-N-(5-hydroxypentyl)-N,4-dimethylpentanamide
CID 107199292

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid (CID 107201739) is 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid is CN(CCCCCO)C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid?
The InChIKey is BEBRYBABWWZEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-14(2,3)16(10-8-12(18)19)13(20)15(4)9-6-5-7-11-17/h17H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107201739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).