methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate

C19H19NO4 — CID 10019206

IUPACmethyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C19H19NO4/c1-24-19(23)17(13-15-5-3-2-4-6-15)20-18(22)12-9-14-7-10-16(21)11-8-14/h2-12,17,21H,13H2,1H3,(H,20,22)/b12-9+/t17-/m0/s1
InChIKeyATJBWQGWPYQIAR-KQPPXVQYSA-N
MW325.36 g/mol
LogP2.31
Rot. Bonds6

About methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 10019206) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID10019206
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C19H19NO4/c1-24-19(23)17(13-15-5-3-2-4-6-15)20-18(22)12-9-14-7-10-16(21)11-8-14/h2-12,17,21H,13H2,1H3,(H,20,22)/b12-9+/t17-/m0/s1
InChIKeyATJBWQGWPYQIAR-KQPPXVQYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.31
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

N-Acetyl-L-tyrosine
CID 68310
Metenkefalin
CID 443363
Leu-Enkephalin
CID 461776
Dpdpe
CID 104787
Damgo
CID 5462471
Enkephalin, Ser(2), Leu(5), Thr(6)-
CID 107847
L-Alanyl-L-tyrosine
CID 92946
Glycyl-L-tyrosine
CID 92829
N-trans-p-Coumaroyloctopamine
CID 23874492
Dadle
CID 6917707
Tyroservaltide
CID 11303106
Irt-102
CID 42785

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 10019206) is methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is ATJBWQGWPYQIAR-KQPPXVQYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-24-19(23)17(13-15-5-3-2-4-6-15)20-18(22)12-9-14-7-10-16(21)11-8-14/h2-12,17,21H,13H2,1H3,(H,20,22)/b12-9+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 325.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10019206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).