2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid

C114H145F16N5O57S3 — CID 158158523

About 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid

2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid (PubChem CID 158158523) has the molecular formula C114H145F16N5O57S3 and a molecular weight of 2897.56 g/mol. Its IUPAC name is 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid
• PubChem CID: 158158523
• Molecular Formula: C114H145F16N5O57S3
• Molecular Weight: 2897.56 g/mol
• Exact Mass: 2895.75
• IUPAC Name: 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid
• SMILES: CC(=O)NC(CC(=O)O)C(=O)O.CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)O.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)CCCC(=O)CCCC(=O)O.O=C(O)CCCCCCCCCCCCCC(=O)O.O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1.O=C(O)CSC(SCC(=O)O)c1ccc2c(c1)OCO2.O=C(O)C[C@@H](C(=O)O)c1ccccc1.O=C(O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@H]1CCCC[C@H]1C(=O)O.O=C(O)c1cscc1C(=O)O
• InChI: InChI=1S/C16H30N2O8.C15H28O4.C14H14N2O5.C12H12O6S2.C10H2F16O4.C10H10O4.C9H14O5.C8H10O8.C8H12O4.C6H9NO5.C6H4O4S/c19-15(20)13-17-1-5-23-9-10-25-7-3-18(14-16(21)22)4-8-26-12-11-24-6-2-17;16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19;17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10;13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8;11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30;11-9(12)6-8(10(13)14)7-4-2-1-3-5-7;10-7(3-1-5-8(11)12)4-2-6-9(13)14;1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10;9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(8)7-4(6(11)12)2-5(9)10;7-5(8)3-1-11-2-4(3)6(9)10/h1-14H2,(H,19,20)(H,21,22);1-13H2,(H,16,17)(H,18,19);1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21);1-3,12H,4-6H2,(H,13,14)(H,15,16);(H,27,28)(H,29,30);1-5,8H,6H2,(H,11,12)(H,13,14);1-6H2,(H,11,12)(H,13,14);5-6H,1-2H3,(H,11,12)(H,13,14);5-6H,1-4H2,(H,9,10)(H,11,12);4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,7,8)(H,9,10)/t;;11-;;;8-;;5-,6-;5-,6+;;/m..0..1.1.../s1
• InChIKey: FVZGVDXCIMJRID-TWUSFEFZSA-N
• XLogP: 12.68
• TPSA: 1026.12 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 40
• Rotatable Bonds: 65
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2897.56
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid?

The IUPAC name of 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid (CID 158158523) is 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid.

What is the SMILES notation for 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid?

The canonical SMILES for 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid is CC(=O)NC(CC(=O)O)C(=O)O.CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)O.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)CCCC(=O)CCCC(=O)O.O=C(O)CCCCCCCCCCCCCC(=O)O.O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1.O=C(O)CSC(SCC(=O)O)c1ccc2c(c1)OCO2.O=C(O)C[C@@H](C(=O)O)c1ccccc1.O=C(O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@H]1CCCC[C@H]1C(=O)O.O=C(O)c1cscc1C(=O)O.

What is the InChIKey of 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid?

The InChIKey is FVZGVDXCIMJRID-TWUSFEFZSA-N. The full InChI is InChI=1S/C16H30N2O8.C15H28O4.C14H14N2O5.C12H12O6S2.C10H2F16O4.C10H10O4.C9H14O5.C8H10O8.C8H12O4.C6H9NO5.C6H4O4S/c19-15(20)13-17-1-5-23-9-10-25-7-3-18(14-16(21)22)4-8-26-12-11-24-6-2-17;16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19;17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10;13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8;11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30;11-9(12)6-8(10(13)14)7-4-2-1-3-5-7;10-7(3-1-5-8(11)12)4-2-6-9(13)14;1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10;9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(8)7-4(6(11)12)2-5(9)10;7-5(8)3-1-11-2-4(3)6(9)10/h1-14H2,(H,19,20)(H,21,22);1-13H2,(H,16,17)(H,18,19);1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21);1-3,12H,4-6H2,(H,13,14)(H,15,16);(H,27,28)(H,29,30);1-5,8H,6H2,(H,11,12)(H,13,14);1-6H2,(H,11,12)(H,13,14);5-6H,1-2H3,(H,11,12)(H,13,14);5-6H,1-4H2,(H,9,10)(H,11,12);4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,7,8)(H,9,10)/t;;11-;;;8-;;5-,6-;5-,6+;;/m..0..1.1.../s1.

What are the key properties of 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid?

2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid has a molecular weight of 2897.56 g/mol, XLogP of 12.68, 65 rotatable bonds, 25 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamidobutanedioic acid;2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;(2R,3R)-2,3-diacetyloxybutanedioic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;5-oxononanedioic acid;pentadecanedioic acid;(2R)-2-phenylbutanedioic acid;thiophene-3,4-dicarboxylic acid is sourced from PubChem (CID 158158523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).