(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C20H20N2O4 — CID 95066275

IUPAC(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-2-26-18-10-6-4-8-15(18)19(23)22-17(20(24)25)11-13-12-21-16-9-5-3-7-14(13)16/h3-10,12,17,21H,2,11H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyRDXXZXASEHWCBR-QGZVFWFLSA-N
MW352.39 g/mol
LogP2.99
Rot. Bonds7

About (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 95066275) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID95066275
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-2-26-18-10-6-4-8-15(18)19(23)22-17(20(24)25)11-13-12-21-16-9-5-3-7-14(13)16/h3-10,12,17,21H,2,11H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyRDXXZXASEHWCBR-QGZVFWFLSA-N
XLogP2.99
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
CID 88873741
CID 88873741
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045775
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10815993
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 95066275) is (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is CCOc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RDXXZXASEHWCBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-26-18-10-6-4-8-15(18)19(23)22-17(20(24)25)11-13-12-21-16-9-5-3-7-14(13)16/h3-10,12,17,21H,2,11H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 95066275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).