2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid

C8H13NO3 — CID 115427313

IUPAC2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-5-8(2,3)7(11)12/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyLJPOXJOECJMYBA-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds4

About 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid

2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid (PubChem CID 115427313) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid
PubChem CID115427313
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-5-8(2,3)7(11)12/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyLJPOXJOECJMYBA-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.40
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

3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
CID 44380140
Sodium 3-(prop-2-enamido)propanoate
CID 71756743
N-acryloyl-beta-alanine
CID 324231
Methyl 3-(prop-2-enamido)propanoate
CID 15609289
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
3-(Acryloylamino)butanoic acid
CID 13879813
N-methacryloyl-beta-alanine
CID 22483843
(E)-3-(3-Bromoacrylamido)propanoic acid
CID 73441698
2-(Acetamidomethyl)prop-2-enoic acid
CID 18513114
2-[(Prop-2-enoylamino)methyl]butanoic acid
CID 19706109
2-Methyl-3-(prop-2-enoylamino)butanoic acid
CID 20213788
3-[[(E)-but-2-enoyl]amino]propanoic acid
CID 24706280

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid (CID 115427313) is 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid is C=CC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid?
The InChIKey is LJPOXJOECJMYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(10)9-5-8(2,3)7(11)12/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12).
What are the key properties of 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid?
2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 115427313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).