2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid

C9H15NO3 — CID 174997807

IUPAC2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(11)10-6-5-9(2,3)8(12)13/h4H,1,5-6H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyAFPSTLCJBWNDMB-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.79
Rot. Bonds5

About 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid

2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid (PubChem CID 174997807) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid
PubChem CID174997807
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(11)10-6-5-9(2,3)8(12)13/h4H,1,5-6H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyAFPSTLCJBWNDMB-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-methylbutyl)prop-2-enamide
CID 18522820
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-(3-ethoxy-3-methylbutyl)prop-2-enamide
CID 123897679
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[3-[2-methyl-4-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxybutan-2-yl]oxypropyl]prop-2-enamide
CID 144596587
N-(3-aminopropyl)prop-2-enamide;chloromethane
CID 126509380
N-butylprop-2-enamide;hydrofluoride
CID 174533496
carbonic acid;N-hexylprop-2-enamide
CID 22445987
acetic acid;N-(3-aminopropyl)prop-2-enamide
CID 173132431
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-heptadecylprop-2-enamide
CID 20727742
molecular hydrogen;N-propylprop-2-enamide
CID 153372503

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid (CID 174997807) is 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid is C=CC(=O)NCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid?
The InChIKey is AFPSTLCJBWNDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7(11)10-6-5-9(2,3)8(12)13/h4H,1,5-6H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid?
2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 174997807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).