(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid

C13H14BrNO5 — CID 80750365

IUPAC(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C13H14BrNO5/c1-20-11-4-3-9(14)6-8(11)2-5-12(17)15-10(7-16)13(18)19/h2-6,10,16H,7H2,1H3,(H,15,17)(H,18,19)/b5-2+/t10-/m1/s1
InChIKeyHNVXFQMCZWHTSV-JYBNPQIESA-N
MW344.16 g/mol
LogP1.03
Rot. Bonds6

About (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (PubChem CID 80750365) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
PubChem CID80750365
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C13H14BrNO5/c1-20-11-4-3-9(14)6-8(11)2-5-12(17)15-10(7-16)13(18)19/h2-6,10,16H,7H2,1H3,(H,15,17)(H,18,19)/b5-2+/t10-/m1/s1
InChIKeyHNVXFQMCZWHTSV-JYBNPQIESA-N
XLogP1.03
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709602
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (CID 80750365) is (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is COc1ccc(Br)cc1/C=C/C(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is HNVXFQMCZWHTSV-JYBNPQIESA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-20-11-4-3-9(14)6-8(11)2-5-12(17)15-10(7-16)13(18)19/h2-6,10,16H,7H2,1H3,(H,15,17)(H,18,19)/b5-2+/t10-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 344.16 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80750365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).