(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane

C38H47Br3N6O6S — CID 161188268

IUPAC(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane
SMILESC.CCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.CCOC(=O)[C@H](N)Cc1c[nH]c2ccc(Br)cc12.N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.S
InChIInChI=1S/2C13H15BrN2O2.C11H11BrN2O2.CH4.H2S/c2*1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;;/h2*3-4,6-7,11,16H,2,5,15H2,1H3;1-2,4-5,9,14H,3,13H2,(H,15,16);1H4;1H2/t11-;;9-;;/m1.0../s1
InChIKeyUTJKBZMMBYSRNY-CGQXZDHBSA-N
MW955.61 g/mol
LogP7.36
Rot. Bonds11

About (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane

(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane (PubChem CID 161188268) has the molecular formula C38H47Br3N6O6S and a molecular weight of 955.61 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane
PubChem CID161188268
Molecular FormulaC38H47Br3N6O6S
Molecular Weight955.61 g/mol
Exact Mass952.08
IUPAC Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane
SMILESC.CCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.CCOC(=O)[C@H](N)Cc1c[nH]c2ccc(Br)cc12.N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.S
InChIInChI=1S/2C13H15BrN2O2.C11H11BrN2O2.CH4.H2S/c2*1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;;/h2*3-4,6-7,11,16H,2,5,15H2,1H3;1-2,4-5,9,14H,3,13H2,(H,15,16);1H4;1H2/t11-;;9-;;/m1.0../s1
InChIKeyUTJKBZMMBYSRNY-CGQXZDHBSA-N
XLogP7.36
TPSA215.33 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.61
LogP ≤ 57.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane with MolForge

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Related Compounds

5-Bromo-DL-tryptophan
CID 96735
5-Bromo-L-tryptophan
CID 644329
Trp-Trp-Trp
CID 44398561
Kzdnjqujbmdhjw-uhfffaoysa-
CID 44631736
[(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium
CID 11609530
(2S)-3-(5-bromo-1H-indol-3-yl)-2-(dimethylamino)propanoic acid
CID 11616565
ethyl 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 44364823
5-bromo-N-methyl-l-tryptophan
CID 21776722
DL-Tryptophan, N-((5-bromo-1H-indol-3-yl)oxocetyl)-
CID 24847441
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate hydrochloride
CID 14728700
H-Lys-Lys-Trp-Leu-Lys-Leu-Trp-Lys-Ala-Trp-OH
CID 44272717
H-Trp(5-Br)-Trp(5-Br)-OH
CID 44336751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane?
The IUPAC name of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane (CID 161188268) is (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane.
What is the SMILES notation for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane?
The canonical SMILES for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane is C.CCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.CCOC(=O)[C@H](N)Cc1c[nH]c2ccc(Br)cc12.N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.S.
What is the InChIKey of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane?
The InChIKey is UTJKBZMMBYSRNY-CGQXZDHBSA-N. The full InChI is InChI=1S/2C13H15BrN2O2.C11H11BrN2O2.CH4.H2S/c2*1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;;/h2*3-4,6-7,11,16H,2,5,15H2,1H3;1-2,4-5,9,14H,3,13H2,(H,15,16);1H4;1H2/t11-;;9-;;/m1.0../s1.
What are the key properties of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane?
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane has a molecular weight of 955.61 g/mol, XLogP of 7.36, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane is sourced from PubChem (CID 161188268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).