(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid

C13H15NO5 — CID 61153484

IUPAC(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
SMILESCOc1ccc(C=CC(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-19-10-5-2-9(3-6-10)4-7-12(16)14-11(8-15)13(17)18/h2-7,11,15H,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyPIIXDDHTNNBSAI-NSHDSACASA-N
MW265.27 g/mol
LogP0.27
Rot. Bonds6

About (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid

(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid (PubChem CID 61153484) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
PubChem CID61153484
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
SMILESCOc1ccc(C=CC(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-19-10-5-2-9(3-6-10)4-7-12(16)14-11(8-15)13(17)18/h2-7,11,15H,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyPIIXDDHTNNBSAI-NSHDSACASA-N
XLogP0.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.27
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

methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid (CID 61153484) is (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid is COc1ccc(C=CC(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid?
The InChIKey is PIIXDDHTNNBSAI-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO5/c1-19-10-5-2-9(3-6-10)4-7-12(16)14-11(8-15)13(17)18/h2-7,11,15H,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid?
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 61153484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).