(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H20N2O5 — CID 7097585

IUPAC(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1O
InChIInChI=1S/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/b9-7+/t17-/m0/s1
InChIKeyHWNQLJZAUDPNGG-LKUPDRCFSA-N
MW380.40 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 7097585) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID7097585
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1O
InChIInChI=1S/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/b9-7+/t17-/m0/s1
InChIKeyHWNQLJZAUDPNGG-LKUPDRCFSA-N
XLogP2.71
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 7097585) is (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HWNQLJZAUDPNGG-LKUPDRCFSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/b9-7+/t17-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 7097585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).