(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid

C19H20N2O4 — CID 101052377

IUPAC(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(OC)c([C@H](c2c[nH]c3ccccc23)[C@H](N)C(=O)O)c1
InChIInChI=1S/C19H20N2O4/c1-24-11-7-8-16(25-2)13(9-11)17(18(20)19(22)23)14-10-21-15-6-4-3-5-12(14)15/h3-10,17-18,21H,20H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyLIYMHSYGNITZKQ-MSOLQXFVSA-N
MW340.38 g/mol
LogP2.73
Rot. Bonds6

About (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid

(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 101052377) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid
PubChem CID101052377
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(OC)c([C@H](c2c[nH]c3ccccc23)[C@H](N)C(=O)O)c1
InChIInChI=1S/C19H20N2O4/c1-24-11-7-8-16(25-2)13(9-11)17(18(20)19(22)23)14-10-21-15-6-4-3-5-12(14)15/h3-10,17-18,21H,20H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyLIYMHSYGNITZKQ-MSOLQXFVSA-N
XLogP2.73
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dimethoxyphenyl)-phenylmethyl]-1H-indole
CID 72701742
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
CID 8644175
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxy-5-methylbenzamide
CID 55395701
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one
CID 126715490
3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 42804608

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid (CID 101052377) is (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid is COc1ccc(OC)c([C@H](c2c[nH]c3ccccc23)[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LIYMHSYGNITZKQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-11-7-8-16(25-2)13(9-11)17(18(20)19(22)23)14-10-21-15-6-4-3-5-12(14)15/h3-10,17-18,21H,20H2,1-2H3,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid?
(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 101052377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).