2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate

C44H72N6O19S4 — CID 162280749

IUPAC2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
SMILESC=C(C)C1NC(=O)C2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCSC(=O)CCCCCCC)OC1=O.CC(C)C(N)C(=O)O.CC(N)(CS(=O)(=O)O)C(=O)O.CCOO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C29H40N4O5S3.C5H11NO2.C4H9NO5S.C4H6O5.C2H6O2/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20;1-3(2)4(6)5(7)8;1-4(5,3(6)7)2-11(8,9)10;5-2(4(8)9)1-3(6)7;1-2-4-3/h10,12,17,20,25H,2,5-9,11,13-16,18H2,1,3-4H3,(H,30,34)(H,32,37);3-4H,6H2,1-2H3,(H,7,8);2,5H2,1H3,(H,6,7)(H,8,9,10);2,5H,1H2,(H,6,7)(H,8,9);3H,2H2,1H3/b12-10+;;;;
InChIKeyGPUCEASJWVGNTB-UGSBBJTBSA-N
MW1117.35 g/mol
LogP3.09
Rot. Bonds20

About 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate

2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate (PubChem CID 162280749) has the molecular formula C44H72N6O19S4 and a molecular weight of 1117.35 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
PubChem CID162280749
Molecular FormulaC44H72N6O19S4
Molecular Weight1117.35 g/mol
Exact Mass1116.37
IUPAC Name2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
SMILESC=C(C)C1NC(=O)C2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCSC(=O)CCCCCCC)OC1=O.CC(C)C(N)C(=O)O.CC(N)(CS(=O)(=O)O)C(=O)O.CCOO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C29H40N4O5S3.C5H11NO2.C4H9NO5S.C4H6O5.C2H6O2/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20;1-3(2)4(6)5(7)8;1-4(5,3(6)7)2-11(8,9)10;5-2(4(8)9)1-3(6)7;1-2-4-3/h10,12,17,20,25H,2,5-9,11,13-16,18H2,1,3-4H3,(H,30,34)(H,32,37);3-4H,6H2,1-2H3,(H,7,8);2,5H2,1H3,(H,6,7)(H,8,9,10);2,5H,1H2,(H,6,7)(H,8,9);3H,2H2,1H3/b12-10+;;;;
InChIKeyGPUCEASJWVGNTB-UGSBBJTBSA-N
XLogP3.09
TPSA432.12 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.35
LogP ≤ 53.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?
The IUPAC name of 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate (CID 162280749) is 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?
The canonical SMILES for 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate is C=C(C)C1NC(=O)C2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCSC(=O)CCCCCCC)OC1=O.CC(C)C(N)C(=O)O.CC(N)(CS(=O)(=O)O)C(=O)O.CCOO.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?
The InChIKey is GPUCEASJWVGNTB-UGSBBJTBSA-N. The full InChI is InChI=1S/C29H40N4O5S3.C5H11NO2.C4H9NO5S.C4H6O5.C2H6O2/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20;1-3(2)4(6)5(7)8;1-4(5,3(6)7)2-11(8,9)10;5-2(4(8)9)1-3(6)7;1-2-4-3/h10,12,17,20,25H,2,5-9,11,13-16,18H2,1,3-4H3,(H,30,34)(H,32,37);3-4H,6H2,1-2H3,(H,7,8);2,5H2,1H3,(H,6,7)(H,8,9,10);2,5H,1H2,(H,6,7)(H,8,9);3H,2H2,1H3/b12-10+;;;;.
What are the key properties of 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?
2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate has a molecular weight of 1117.35 g/mol, XLogP of 3.09, 20 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate is sourced from PubChem (CID 162280749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).