(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid

C15H19NO4 — CID 6440802

IUPAC(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)/C=C(\C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-20-14(17)9-11(2)16-13(15(18)19)10-12-7-5-4-6-8-12/h4-9,13,16H,3,10H2,1-2H3,(H,18,19)/b11-9+/t13-/m0/s1
InChIKeyMTBBUMSUVISXGJ-STRFDMGBSA-N
MW277.32 g/mol
LogP1.74
Rot. Bonds7

About (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 6440802) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid
PubChem CID6440802
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)/C=C(\C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-20-14(17)9-11(2)16-13(15(18)19)10-12-7-5-4-6-8-12/h4-9,13,16H,3,10H2,1-2H3,(H,18,19)/b11-9+/t13-/m0/s1
InChIKeyMTBBUMSUVISXGJ-STRFDMGBSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid (CID 6440802) is (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid is CCOC(=O)/C=C(\C)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is MTBBUMSUVISXGJ-STRFDMGBSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-14(17)9-11(2)16-13(15(18)19)10-12-7-5-4-6-8-12/h4-9,13,16H,3,10H2,1-2H3,(H,18,19)/b11-9+/t13-/m0/s1.
What are the key properties of (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 6440802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).