2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C20H20N2O3 — CID 74988650

IUPAC2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cccc(C)c1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O3/c1-12-6-5-7-13(2)18(12)19(23)22-17(20(24)25)10-14-11-21-16-9-4-3-8-15(14)16/h3-9,11,17,21H,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDEGQRJCTRCTPIT-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.21
Rot. Bonds5

About 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 74988650) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID74988650
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cccc(C)c1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O3/c1-12-6-5-7-13(2)18(12)19(23)22-17(20(24)25)10-14-11-21-16-9-4-3-8-15(14)16/h3-9,11,17,21H,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDEGQRJCTRCTPIT-UHFFFAOYSA-N
XLogP3.21
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(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
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
CID 88873741
CID 88873741
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 4530624
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
(2S)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986555

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 74988650) is 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cccc(C)c1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is DEGQRJCTRCTPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-6-5-7-13(2)18(12)19(23)22-17(20(24)25)10-14-11-21-16-9-4-3-8-15(14)16/h3-9,11,17,21H,10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 74988650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).