2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid

C11H19NO4 — CID 167656889

IUPAC2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
SMILESC=CCOC(=O)N(C)CCC(C)(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-8-16-10(15)12(4)7-6-11(2,3)9(13)14/h5H,1,6-8H2,2-4H3,(H,13,14)
InChIKeyJFXCMWOBGGEZHB-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.74
Rot. Bonds6

About 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid

2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid (PubChem CID 167656889) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
PubChem CID167656889
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
SMILESC=CCOC(=O)N(C)CCC(C)(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-8-16-10(15)12(4)7-6-11(2,3)9(13)14/h5H,1,6-8H2,2-4H3,(H,13,14)
InChIKeyJFXCMWOBGGEZHB-UHFFFAOYSA-N
XLogP1.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 164953178
2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane
CID 159516913
prop-2-enyl N-(5-hydroxypentyl)-N-methylcarbamate
CID 107202841
ethane;prop-2-enyl N-ethyl-N-methylcarbamate
CID 142891984
fermium;2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]-2-(oxomethylamino)propanoic acid
CID 171810743
3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
CID 167721005
ethyl N-(3,3-dimethylbutyl)-N-methylcarbamate
CID 162784649
iron;prop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87288667
prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
CID 59768322
3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 79795491
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
ethyl N-(2-aminoethyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 87130668

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid (CID 167656889) is 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid is C=CCOC(=O)N(C)CCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid?
The InChIKey is JFXCMWOBGGEZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-8-16-10(15)12(4)7-6-11(2,3)9(13)14/h5H,1,6-8H2,2-4H3,(H,13,14).
What are the key properties of 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid?
2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 167656889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).