(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid

C13H15NO4 — CID 67821748

IUPAC(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
SMILESCOC(=O)C=C(C)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyFMONNRDZPPUEOZ-LBPRGKRZSA-N
MW249.27 g/mol
LogP1.48
Rot. Bonds5

About (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid

(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid (PubChem CID 67821748) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
PubChem CID67821748
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
SMILESCOC(=O)C=C(C)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyFMONNRDZPPUEOZ-LBPRGKRZSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.48
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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Related Compounds

sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
CID 23684634
CID 131883402
CID 131883402
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid
CID 5104697
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085
2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 20513762
(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521
(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid
CID 169443910
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid (CID 67821748) is (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid is COC(=O)C=C(C)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid?
The InChIKey is FMONNRDZPPUEOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid?
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid is sourced from PubChem (CID 67821748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).