2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid

C13H17NO2 — CID 114988665

IUPAC2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-3-9-14-13(2,12(15)16)10-11-7-5-4-6-8-11/h3-8,14H,1,9-10H2,2H3,(H,15,16)
InChIKeyLQEADOVLMIESEP-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.85
Rot. Bonds6

About 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid

2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid (PubChem CID 114988665) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
PubChem CID114988665
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-3-9-14-13(2,12(15)16)10-11-7-5-4-6-8-11/h3-8,14H,1,9-10H2,2H3,(H,15,16)
InChIKeyLQEADOVLMIESEP-UHFFFAOYSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
2-[3-(dimethylamino)propylamino]-2-methyl-3-phenylpropanoic acid
CID 71564969
2-methyl-2-(2-methylbutylamino)-3-phenylpropanoic acid
CID 114992828
2-(3-methoxypropylamino)-2-methyl-3-phenylpropanoic acid
CID 71564959
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341231
2-(cyclopropylamino)-2-methyl-3-phenylpropanoic acid
CID 114988664
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)
CID 173249762
(2R)-2-[[(2S)-2-amino-2-methyl-3-phenylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 134918907
2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341410

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid?
The IUPAC name of 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid (CID 114988665) is 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid is C=CCNC(C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid?
The InChIKey is LQEADOVLMIESEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-9-14-13(2,12(15)16)10-11-7-5-4-6-8-11/h3-8,14H,1,9-10H2,2H3,(H,15,16).
What are the key properties of 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid?
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 114988665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).