(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid

C19H16FN3O5 — CID 99779626

IUPAC(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C19H16FN3O5/c20-11-1-3-13-10(8-21-14(13)6-11)5-15(18(24)25)23-19(26)22-12-2-4-16-17(7-12)28-9-27-16/h1-4,6-8,15,21H,5,9H2,(H,24,25)(H2,22,23,26)/t15-/m1/s1
InChIKeyXDURUSXDDGFTMN-OAHLLOKOSA-N
MW385.35 g/mol
LogP2.85
Rot. Bonds5

About (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid

(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 99779626) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID99779626
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C19H16FN3O5/c20-11-1-3-13-10(8-21-14(13)6-11)5-15(18(24)25)23-19(26)22-12-2-4-16-17(7-12)28-9-27-16/h1-4,6-8,15,21H,5,9H2,(H,24,25)(H2,22,23,26)/t15-/m1/s1
InChIKeyXDURUSXDDGFTMN-OAHLLOKOSA-N
XLogP2.85
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117369
methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2408827
N-feruloyltryptophan
CID 7097585
2-(1-((4-(trifluoromethoxy)phenyl)carbamoyl)piperidin-4-yl)-2-(4-(1H-indol-3-yl)piperidin-1-yl)acetic acid
CID 11562947
N-[(4-methoxybenzyl)carbamoyl]-L-tryptophan
CID 1776474
2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoylamino]-4,5-dimethoxybenzoic acid
CID 1785502
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 2379658
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2393443
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 2516092
N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 2521776
N-[2-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 4992805
(S)-2-(3-(1H-indol-3-yl)propanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 8016387

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid (CID 99779626) is (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid is O=C(Nc1ccc2c(c1)OCO2)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is XDURUSXDDGFTMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16FN3O5/c20-11-1-3-13-10(8-21-14(13)6-11)5-15(18(24)25)23-19(26)22-12-2-4-16-17(7-12)28-9-27-16/h1-4,6-8,15,21H,5,9H2,(H,24,25)(H2,22,23,26)/t15-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 385.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 99779626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).