2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid

C13H25NO3 — CID 116536720

IUPAC2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCCN(CC(C)C)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-14(8-9(2)3)11(15)10(12(16)17)13(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,17)
InChIKeyXHIWDHMAQKKABH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.24
Rot. Bonds5

About 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116536720) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116536720
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCCN(CC(C)C)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-14(8-9(2)3)11(15)10(12(16)17)13(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,17)
InChIKeyXHIWDHMAQKKABH-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-ethyl-N-(2-methylpropyl)propanamide
CID 43273810
3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 116536982
N-ethyl-N-(2-methylpropyl)propanamide
CID 54345595
2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536977
3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid
CID 63834633
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107482299
3-[[(2R)-2-amino-3-methylbutanoyl]-ethylamino]-2-methylpropanoic acid
CID 79012580
2,2-diethyl-4-[ethyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 43437635
4-[ethyl(2-methylpropyl)carbamoyl]benzoic acid
CID 43452953
1-ethyl-3-methyl-1-(2-methylpropyl)urea
CID 59108349
3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82323783
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116536720) is 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid is CCN(CC(C)C)C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is XHIWDHMAQKKABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-14(8-9(2)3)11(15)10(12(16)17)13(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).