(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid

C21H24N2O5 — CID 51997757

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-18-8-13(9-19(27-2)20(18)28-3)11-22-17(21(24)25)10-14-12-23-16-7-5-4-6-15(14)16/h4-9,12,17,22-23H,10-11H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyIAVZBWVHOHLVAE-KRWDZBQOSA-N
MW384.43 g/mol
LogP2.98
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid (PubChem CID 51997757) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
PubChem CID51997757
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-18-8-13(9-19(27-2)20(18)28-3)11-22-17(21(24)25)10-14-12-23-16-7-5-4-6-15(14)16/h4-9,12,17,22-23H,10-11H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyIAVZBWVHOHLVAE-KRWDZBQOSA-N
XLogP2.98
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246
(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997906
(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987786
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid (CID 51997757) is (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid is COc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is IAVZBWVHOHLVAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-18-8-13(9-19(27-2)20(18)28-3)11-22-17(21(24)25)10-14-12-23-16-7-5-4-6-15(14)16/h4-9,12,17,22-23H,10-11H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 51997757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).