[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate

C12H14N2O4 — CID 151559581

IUPAC[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate
SMILESC=CC(=O)ON[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C12H14N2O4/c1-2-11(16)18-14-10(12(13)17)7-8-3-5-9(15)6-4-8/h2-6,10,14-15H,1,7H2,(H2,13,17)/t10-/m0/s1
InChIKeyQCENJKNUCJIXPG-JTQLQIEISA-N
MW250.25 g/mol
LogP0.02
Rot. Bonds6

About [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate

[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate (PubChem CID 151559581) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate.

Molecular Properties

Compound Name[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate
PubChem CID151559581
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate
SMILESC=CC(=O)ON[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C12H14N2O4/c1-2-11(16)18-14-10(12(13)17)7-8-3-5-9(15)6-4-8/h2-6,10,14-15H,1,7H2,(H2,13,17)/t10-/m0/s1
InChIKeyQCENJKNUCJIXPG-JTQLQIEISA-N
XLogP0.02
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate with MolForge

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Related Compounds

2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 19980707
(2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid
CID 91120365
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl iodide
CID 89094308
ethane;2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide
CID 142338816
3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
CID 174964607
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-cyclopropylpropanamide
CID 155214747

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate?
The IUPAC name of [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate (CID 151559581) is [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate.
What is the SMILES notation for [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate?
The canonical SMILES for [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate is C=CC(=O)ON[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate?
The InChIKey is QCENJKNUCJIXPG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-11(16)18-14-10(12(13)17)7-8-3-5-9(15)6-4-8/h2-6,10,14-15H,1,7H2,(H2,13,17)/t10-/m0/s1.
What are the key properties of [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate?
[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate is sourced from PubChem (CID 151559581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).