(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid

C15H17NO5 — CID 112733129

IUPAC(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
SMILESCCc1ccc(/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H17NO5/c1-2-10-3-5-11(6-4-10)7-8-13(17)16-12(15(20)21)9-14(18)19/h3-8,12H,2,9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/b8-7+/t12-/m0/s1
InChIKeyUHVJEFJGXGMYFP-GUOLPTJISA-N
MW291.30 g/mol
LogP1.31
Rot. Bonds7

About (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid

(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid (PubChem CID 112733129) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
PubChem CID112733129
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
SMILESCCc1ccc(/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H17NO5/c1-2-10-3-5-11(6-4-10)7-8-13(17)16-12(15(20)21)9-14(18)19/h3-8,12H,2,9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/b8-7+/t12-/m0/s1
InChIKeyUHVJEFJGXGMYFP-GUOLPTJISA-N
XLogP1.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid (CID 112733129) is (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid is CCc1ccc(/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid?
The InChIKey is UHVJEFJGXGMYFP-GUOLPTJISA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-10-3-5-11(6-4-10)7-8-13(17)16-12(15(20)21)9-14(18)19/h3-8,12H,2,9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/b8-7+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid?
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid has a molecular weight of 291.30 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid is sourced from PubChem (CID 112733129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).