3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate

C21H20N2O4 — CID 87281293

IUPAC3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
SMILESCn1cc(C[C@H](N)C(=O)OC(=O)C=Cc2ccccc2O)c2ccccc21
InChIInChI=1S/C21H20N2O4/c1-23-13-15(16-7-3-4-8-18(16)23)12-17(22)21(26)27-20(25)11-10-14-6-2-5-9-19(14)24/h2-11,13,17,24H,12,22H2,1H3/t17-/m0/s1
InChIKeyYQWWSXMVBDLJQF-KRWDZBQOSA-N
MW364.40 g/mol
LogP2.54
Rot. Bonds5

About 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate

3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate (PubChem CID 87281293) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
PubChem CID87281293
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
SMILESCn1cc(C[C@H](N)C(=O)OC(=O)C=Cc2ccccc2O)c2ccccc21
InChIInChI=1S/C21H20N2O4/c1-23-13-15(16-7-3-4-8-18(16)23)12-17(22)21(26)27-20(25)11-10-14-6-2-5-9-19(14)24/h2-11,13,17,24H,12,22H2,1H3/t17-/m0/s1
InChIKeyYQWWSXMVBDLJQF-KRWDZBQOSA-N
XLogP2.54
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Oxitriptan
CID 439280
(+-)-5-Hydroxytryptophan
CID 144
(2S)-2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 6971044
2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 25243949
FXIa-IN-7
CID 146672980
5-Hydroxy-D-tryptophan
CID 199528
N-(4-methoxybenzoyl)tryptophan
CID 2787197
(S)-2-((S)-2-Amino-3-(1H-indol-3-yl)Propanamido)-3-(4-hydroxyphenyl)Propanoic acid
CID 13783081
6-Hydroxy-L-tryptophan
CID 49867758
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic Acid
CID 10428959
Tyrosyl-tryptophan
CID 7021832
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate (CID 87281293) is 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate is Cn1cc(C[C@H](N)C(=O)OC(=O)C=Cc2ccccc2O)c2ccccc21.
What is the InChIKey of 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate?
The InChIKey is YQWWSXMVBDLJQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-23-13-15(16-7-3-4-8-18(16)23)12-17(22)21(26)27-20(25)11-10-14-6-2-5-9-19(14)24/h2-11,13,17,24H,12,22H2,1H3/t17-/m0/s1.
What are the key properties of 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate?
3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate has a molecular weight of 364.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 87281293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).