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

C44H45ClN4O10S2 — CID 157415903

IUPAC2-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
SMILESCC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1.Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C22H22N2O5S.C12H14N2O2.C10H9ClO3S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20;1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26);2-4,6,10,14H,5,13H2,1H3,(H,15,16);4-7H,8H2,1H3
InChIKeyBOVNSYUHNPNBMQ-UHFFFAOYSA-N
MW889.45 g/mol
LogP6.30
Rot. Bonds14

About 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

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 (PubChem CID 157415903) has the molecular formula C44H45ClN4O10S2 and a molecular weight of 889.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157415903
Molecular FormulaC44H45ClN4O10S2
Molecular Weight889.45 g/mol
Exact Mass888.23
IUPAC Name2-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
SMILESCC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1.Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C22H22N2O5S.C12H14N2O2.C10H9ClO3S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20;1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26);2-4,6,10,14H,5,13H2,1H3,(H,15,16);4-7H,8H2,1H3
InChIKeyBOVNSYUHNPNBMQ-UHFFFAOYSA-N
XLogP6.30
TPSA230.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.45
LogP ≤ 56.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 68815122
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
CID 68815280
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 68814758
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1.Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.
What is the InChIKey of 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?
The InChIKey is BOVNSYUHNPNBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S.C12H14N2O2.C10H9ClO3S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20;1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26);2-4,6,10,14H,5,13H2,1H3,(H,15,16);4-7H,8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 889.45 g/mol, XLogP of 6.30, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157415903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).