2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid

C12H24N2O4 — CID 106004564

IUPAC2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid
SMILESCC(C)OCCCCNC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-9(2)18-8-6-5-7-13-12(17)14(4)10(3)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyUXXBDYANNMBCFZ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.31
Rot. Bonds8

About 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid

2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid (PubChem CID 106004564) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid
PubChem CID106004564
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid
SMILESCC(C)OCCCCNC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-9(2)18-8-6-5-7-13-12(17)14(4)10(3)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyUXXBDYANNMBCFZ-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.31
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-[3-(dimethylamino)propylcarbamoyl-methylamino]propanoic acid
CID 62637183
6-propan-2-yloxyhexylcarbamic acid
CID 126658630
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
CID 106003621
2-chloro-N-(4-propan-2-yloxybutyl)acetamide
CID 82109645
2-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
CID 63227857
(2R)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011533
N-(4-propan-2-yloxybutyl)acetamide;N-(2-propan-2-yloxyethyl)acetamide;N-(3-propan-2-yloxypropyl)acetamide
CID 158348499
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
2-(dimethylamino)-N-(3-propan-2-yloxypropyl)acetamide
CID 156560781
2-hydroxy-N-(8-propan-2-yloxyoctyl)acetamide;vanadium
CID 154671854
2-[2-oxo-2-(4-propan-2-yloxybutylamino)ethoxy]acetic acid
CID 106003646
(2R)-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid
CID 83195053

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid (CID 106004564) is 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid is CC(C)OCCCCNC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid?
The InChIKey is UXXBDYANNMBCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-9(2)18-8-6-5-7-13-12(17)14(4)10(3)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid?
2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 106004564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).