4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid

C19H18N2O5 — CID 141111663

IUPAC4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(OCc3ccc(C(=O)O)cc3)ccc12)C(=O)O
InChIInChI=1S/C19H18N2O5/c20-16(19(24)25)7-13-9-21-17-8-14(5-6-15(13)17)26-10-11-1-3-12(4-2-11)18(22)23/h1-6,8-9,16,21H,7,10,20H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyJCAFASNECKIQRT-INIZCTEOSA-N
MW354.36 g/mol
LogP2.40
Rot. Bonds7

About 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid

4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid (PubChem CID 141111663) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid
PubChem CID141111663
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(OCc3ccc(C(=O)O)cc3)ccc12)C(=O)O
InChIInChI=1S/C19H18N2O5/c20-16(19(24)25)7-13-9-21-17-8-14(5-6-15(13)17)26-10-11-1-3-12(4-2-11)18(22)23/h1-6,8-9,16,21H,7,10,20H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyJCAFASNECKIQRT-INIZCTEOSA-N
XLogP2.40
TPSA125.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
3-(6-phenylmethoxy-1H-indol-3-yl)-2-(2-trimethylsilylethoxycarbonylamino)propanoic acid
CID 175217287
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
CID 164588463
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
(2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid
CID 175213242
(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
CID 173311174
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride
CID 172802479

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid (CID 141111663) is 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid is N[C@@H](Cc1c[nH]c2cc(OCc3ccc(C(=O)O)cc3)ccc12)C(=O)O.
What is the InChIKey of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid?
The InChIKey is JCAFASNECKIQRT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O5/c20-16(19(24)25)7-13-9-21-17-8-14(5-6-15(13)17)26-10-11-1-3-12(4-2-11)18(22)23/h1-6,8-9,16,21H,7,10,20H2,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid?
4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 141111663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).