(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid

C86H104B2BrClN8O16S2 — CID 161161614

IUPAC(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESBrCC1CCC1.CB(O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.CB(O)N[C@H](Cc1cn(CC2CCC2)c2ccccc12)C(=O)O.CC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC3CCC3)c3ccccc23)C(=O)O)cc1.N[C@H](Cc1cn(CC2CCC2)c2ccccc12)C(=O)O
InChIInChI=1S/C26H28N2O5S.C17H23BN2O3.C16H20N2O2.C12H15BN2O3.C10H9ClO3S.C5H9Br/c1-2-3-15-33-21-11-13-22(14-12-21)34(31,32)27-24(26(29)30)16-20-18-28(17-19-7-6-8-19)25-10-5-4-9-23(20)25;1-18(23)19-15(17(21)22)9-13-11-20(10-12-5-4-6-12)16-8-3-2-7-14(13)16;17-14(16(19)20)8-12-10-18(9-11-4-3-5-11)15-7-2-1-6-13(12)15;1-13(18)15-11(12(16)17)6-8-7-14-10-5-3-2-4-9(8)10;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;6-4-5-2-1-3-5/h4-5,9-14,18-19,24,27H,6-8,15-17H2,1H3,(H,29,30);2-3,7-8,11-12,15,19,23H,4-6,9-10H2,1H3,(H,21,22);1-2,6-7,10-11,14H,3-5,8-9,17H2,(H,19,20);2-5,7,11,14-15,18H,6H2,1H3,(H,16,17);4-7H,8H2,1H3;5H,1-4H2/t;15-;14-;11-;;/m.111../s1
InChIKeyUPZNBSRSQRQQCG-XHLJLBBRSA-N
MW1706.93 g/mol
LogP13.41
Rot. Bonds31

About (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 161161614) has the molecular formula C86H104B2BrClN8O16S2 and a molecular weight of 1706.93 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID161161614
Molecular FormulaC86H104B2BrClN8O16S2
Molecular Weight1706.93 g/mol
Exact Mass1704.61
IUPAC Name(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESBrCC1CCC1.CB(O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.CB(O)N[C@H](Cc1cn(CC2CCC2)c2ccccc12)C(=O)O.CC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC3CCC3)c3ccccc23)C(=O)O)cc1.N[C@H](Cc1cn(CC2CCC2)c2ccccc12)C(=O)O
InChIInChI=1S/C26H28N2O5S.C17H23BN2O3.C16H20N2O2.C12H15BN2O3.C10H9ClO3S.C5H9Br/c1-2-3-15-33-21-11-13-22(14-12-21)34(31,32)27-24(26(29)30)16-20-18-28(17-19-7-6-8-19)25-10-5-4-9-23(20)25;1-18(23)19-15(17(21)22)9-13-11-20(10-12-5-4-6-12)16-8-3-2-7-14(13)16;17-14(16(19)20)8-12-10-18(9-11-4-3-5-11)15-7-2-1-6-13(12)15;1-13(18)15-11(12(16)17)6-8-7-14-10-5-3-2-4-9(8)10;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;6-4-5-2-1-3-5/h4-5,9-14,18-19,24,27H,6-8,15-17H2,1H3,(H,29,30);2-3,7-8,11-12,15,19,23H,4-6,9-10H2,1H3,(H,21,22);1-2,6-7,10-11,14H,3-5,8-9,17H2,(H,19,20);2-5,7,11,14-15,18H,6H2,1H3,(H,16,17);4-7H,8H2,1H3;5H,1-4H2/t;15-;14-;11-;;/m.111../s1
InChIKeyUPZNBSRSQRQQCG-XHLJLBBRSA-N
XLogP13.41
TPSA369.09 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001706.93
LogP ≤ 513.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl 3-(5-phenyl-1H-indol-3-yl)propanoate;bis(methyl 3-[5-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate);phenylboronic acid;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 159687680
6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 161418190
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 157415903
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 161719290
5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride
CID 172988869

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 161161614) is (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid is BrCC1CCC1.CB(O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.CB(O)N[C@H](Cc1cn(CC2CCC2)c2ccccc12)C(=O)O.CC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC3CCC3)c3ccccc23)C(=O)O)cc1.N[C@H](Cc1cn(CC2CCC2)c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UPZNBSRSQRQQCG-XHLJLBBRSA-N. The full InChI is InChI=1S/C26H28N2O5S.C17H23BN2O3.C16H20N2O2.C12H15BN2O3.C10H9ClO3S.C5H9Br/c1-2-3-15-33-21-11-13-22(14-12-21)34(31,32)27-24(26(29)30)16-20-18-28(17-19-7-6-8-19)25-10-5-4-9-23(20)25;1-18(23)19-15(17(21)22)9-13-11-20(10-12-5-4-6-12)16-8-3-2-7-14(13)16;17-14(16(19)20)8-12-10-18(9-11-4-3-5-11)15-7-2-1-6-13(12)15;1-13(18)15-11(12(16)17)6-8-7-14-10-5-3-2-4-9(8)10;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;6-4-5-2-1-3-5/h4-5,9-14,18-19,24,27H,6-8,15-17H2,1H3,(H,29,30);2-3,7-8,11-12,15,19,23H,4-6,9-10H2,1H3,(H,21,22);1-2,6-7,10-11,14H,3-5,8-9,17H2,(H,19,20);2-5,7,11,14-15,18H,6H2,1H3,(H,16,17);4-7H,8H2,1H3;5H,1-4H2/t;15-;14-;11-;;/m.111../s1.
What are the key properties of (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1706.93 g/mol, XLogP of 13.41, 31 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 161161614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).