(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid

C14H17NO3 — CID 67680227

IUPAC(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](Cc1ccccc1CC)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-10-7-5-6-8-11(10)9-12(14(17)18)15-13(16)4-2/h4-8,12H,2-3,9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyXIIIDHPHMYOYRA-LBPRGKRZSA-N
MW247.29 g/mol
LogP1.55
Rot. Bonds6

About (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid

(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid (PubChem CID 67680227) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid
PubChem CID67680227
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](Cc1ccccc1CC)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-10-7-5-6-8-11(10)9-12(14(17)18)15-13(16)4-2/h4-8,12H,2-3,9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyXIIIDHPHMYOYRA-LBPRGKRZSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.55
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

(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 141246345
2-(prop-2-enoylamino)pentanoic acid
CID 18798141
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
N-[(3S)-8-methyl-4-oxo-1-phenylnonan-3-yl]prop-2-enamide
CID 159962535
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-acetamido-3-[2-(ethylamino)phenyl]propanoic acid
CID 22603328
carbonic acid;1,2-diethylbenzene
CID 89388803

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid (CID 67680227) is (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid is C=CC(=O)N[C@@H](Cc1ccccc1CC)C(=O)O.
What is the InChIKey of (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid?
The InChIKey is XIIIDHPHMYOYRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-10-7-5-6-8-11(10)9-12(14(17)18)15-13(16)4-2/h4-8,12H,2-3,9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid?
(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 67680227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).