(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid

C67H77BrN8O7S — CID 157431498

IUPAC(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCC(=O)[C@@H](C)Cc1c[nH]c2ccc(C)cc12.Cc1ccc2[nH]cc(C[C@H](C)C(=O)CBr)c2c1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.Cc1ccc2[nH]cc(C[C@H](C)c3csc(N)n3)c2c1.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C15H17N3S.C14H16BrNO.C14H17NO.C13H15NO2.C11H12N2O3/c1-9-3-4-13-12(5-9)11(7-17-13)6-10(2)14-8-19-15(16)18-14;1-9-3-4-13-12(5-9)11(8-16-13)6-10(2)14(17)7-15;1-9-4-5-14-13(6-9)12(8-15-14)7-10(2)11(3)16;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h3-5,7-8,10,17H,6H2,1-2H3,(H2,16,18);3-5,8,10,16H,6-7H2,1-2H3;4-6,8,10,15H,7H2,1-3H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t3*10-;2*9-/m00000/s1
InChIKeyBQPANFOEMIMYIL-TVOCELMOSA-N
MW1218.37 g/mol
LogP14.29
Rot. Bonds16

About (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 157431498) has the molecular formula C67H77BrN8O7S and a molecular weight of 1218.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
PubChem CID157431498
Molecular FormulaC67H77BrN8O7S
Molecular Weight1218.37 g/mol
Exact Mass1216.48
IUPAC Name(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCC(=O)[C@@H](C)Cc1c[nH]c2ccc(C)cc12.Cc1ccc2[nH]cc(C[C@H](C)C(=O)CBr)c2c1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.Cc1ccc2[nH]cc(C[C@H](C)c3csc(N)n3)c2c1.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C15H17N3S.C14H16BrNO.C14H17NO.C13H15NO2.C11H12N2O3/c1-9-3-4-13-12(5-9)11(7-17-13)6-10(2)14-8-19-15(16)18-14;1-9-3-4-13-12(5-9)11(8-16-13)6-10(2)14(17)7-15;1-9-4-5-14-13(6-9)12(8-15-14)7-10(2)11(3)16;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h3-5,7-8,10,17H,6H2,1-2H3,(H2,16,18);3-5,8,10,16H,6-7H2,1-2H3;4-6,8,10,15H,7H2,1-3H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t3*10-;2*9-/m00000/s1
InChIKeyBQPANFOEMIMYIL-TVOCELMOSA-N
XLogP14.29
TPSA272.85 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.37
LogP ≤ 514.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;[(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)-2-oxobutyl]azaniumylideneazanide;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid;N-methyl-4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine
CID 90873383
[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
CID 91047227
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
CID 91050345
[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
CID 91137791
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
CID 91251128
(3S)-1-bromo-4-(1,5-dimethylindol-3-yl)-3-methylbutan-2-one;(2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoic acid;4-[(2S)-1-(1,5-dimethylindol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;bis(1,5-dimethyl-3-(2-methylpropyl)indole);(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 159917934
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;methane;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid;N-methyl-4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine
CID 160354911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid (CID 157431498) is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid is CC(=O)[C@@H](C)Cc1c[nH]c2ccc(C)cc12.Cc1ccc2[nH]cc(C[C@H](C)C(=O)CBr)c2c1.Cc1ccc2[nH]cc(C[C@H](C)C(=O)O)c2c1.Cc1ccc2[nH]cc(C[C@H](C)c3csc(N)n3)c2c1.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is BQPANFOEMIMYIL-TVOCELMOSA-N. The full InChI is InChI=1S/C15H17N3S.C14H16BrNO.C14H17NO.C13H15NO2.C11H12N2O3/c1-9-3-4-13-12(5-9)11(7-17-13)6-10(2)14-8-19-15(16)18-14;1-9-3-4-13-12(5-9)11(8-16-13)6-10(2)14(17)7-15;1-9-4-5-14-13(6-9)12(8-15-14)7-10(2)11(3)16;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13(15)16;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h3-5,7-8,10,17H,6H2,1-2H3,(H2,16,18);3-5,8,10,16H,6-7H2,1-2H3;4-6,8,10,15H,7H2,1-3H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t3*10-;2*9-/m00000/s1.
What are the key properties of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 1218.37 g/mol, XLogP of 14.29, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 157431498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).