(2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid

C14H16N2O4 — CID 146176386

IUPAC(2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid
SMILESN[C@H](Cc1cccc(CNC(=O)/C=C/C=O)c1)C(=O)O
InChIInChI=1S/C14H16N2O4/c15-12(14(19)20)8-10-3-1-4-11(7-10)9-16-13(18)5-2-6-17/h1-7,12H,8-9,15H2,(H,16,18)(H,19,20)/b5-2+/t12-/m1/s1
InChIKeyBHLTXATYXHBTQQ-ROLFPQFPSA-N
MW276.29 g/mol
LogP0.01
Rot. Bonds7

About (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid

(2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid (PubChem CID 146176386) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid
PubChem CID146176386
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid
SMILESN[C@H](Cc1cccc(CNC(=O)/C=C/C=O)c1)C(=O)O
InChIInChI=1S/C14H16N2O4/c15-12(14(19)20)8-10-3-1-4-11(7-10)9-16-13(18)5-2-6-17/h1-7,12H,8-9,15H2,(H,16,18)(H,19,20)/b5-2+/t12-/m1/s1
InChIKeyBHLTXATYXHBTQQ-ROLFPQFPSA-N
XLogP0.01
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
CID 76990334
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-[3-(3-methylphenyl)phenyl]propanoic acid
CID 172529545
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid (CID 146176386) is (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid is N[C@H](Cc1cccc(CNC(=O)/C=C/C=O)c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is BHLTXATYXHBTQQ-ROLFPQFPSA-N. The full InChI is InChI=1S/C14H16N2O4/c15-12(14(19)20)8-10-3-1-4-11(7-10)9-16-13(18)5-2-6-17/h1-7,12H,8-9,15H2,(H,16,18)(H,19,20)/b5-2+/t12-/m1/s1.
What are the key properties of (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid?
(2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 146176386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).