(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid

C14H17NO5 — CID 92920815

IUPAC(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C14H17NO5/c1-9(14(17)18)15-13(16)7-5-10-4-6-11(19-2)8-12(10)20-3/h4-9H,1-3H3,(H,15,16)(H,17,18)/b7-5+/t9-/m1/s1
InChIKeyBYPIZOIQHDYXGG-VPIOIWJLSA-N
MW279.29 g/mol
LogP1.31
Rot. Bonds6

About (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid

(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 92920815) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID92920815
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C14H17NO5/c1-9(14(17)18)15-13(16)7-5-10-4-6-11(19-2)8-12(10)20-3/h4-9H,1-3H3,(H,15,16)(H,17,18)/b7-5+/t9-/m1/s1
InChIKeyBYPIZOIQHDYXGG-VPIOIWJLSA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.31
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

2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylpentanamide
CID 78773077
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262378
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 8962953
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 20744202
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
N-[4-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylbutanamide
CID 33027219

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 92920815) is (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid is COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)c(OC)c1.
What is the InChIKey of (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is BYPIZOIQHDYXGG-VPIOIWJLSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(14(17)18)15-13(16)7-5-10-4-6-11(19-2)8-12(10)20-3/h4-9H,1-3H3,(H,15,16)(H,17,18)/b7-5+/t9-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 92920815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).