butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid

C34H46N2O25 — CID 54305933

IUPACbutane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid
SMILESO=C(O)CC(NC(C(=O)O)c1ccccc1)C(=O)O.O=C(O)CC(NC(CO)C(=O)O)C(=O)O.O=C(O)CCC(CC(=O)O)C(=O)O.O=C(O)CCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13NO6.C8H12O6.C7H11NO7.C7H10O6/c14-9(15)6-8(11(16)17)13-10(12(18)19)7-4-2-1-3-5-7;9-6(10)3-1-5(8(13)14)2-4-7(11)12;9-2-4(7(14)15)8-3(6(12)13)1-5(10)11;8-5(9)2-1-4(7(12)13)3-6(10)11/h1-5,8,10,13H,6H2,(H,14,15)(H,16,17)(H,18,19);5H,1-4H2,(H,9,10)(H,11,12)(H,13,14);3-4,8-9H,1-2H2,(H,10,11)(H,12,13)(H,14,15);4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeySHMLRIJUECSTAY-UHFFFAOYSA-N
MW882.73 g/mol
LogP-1.28
Rot. Bonds27

About butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid

butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid (PubChem CID 54305933) has the molecular formula C34H46N2O25 and a molecular weight of 882.73 g/mol. Its IUPAC name is butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Namebutane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid
PubChem CID54305933
Molecular FormulaC34H46N2O25
Molecular Weight882.73 g/mol
Exact Mass882.24
IUPAC Namebutane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid
SMILESO=C(O)CC(NC(C(=O)O)c1ccccc1)C(=O)O.O=C(O)CC(NC(CO)C(=O)O)C(=O)O.O=C(O)CCC(CC(=O)O)C(=O)O.O=C(O)CCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13NO6.C8H12O6.C7H11NO7.C7H10O6/c14-9(15)6-8(11(16)17)13-10(12(18)19)7-4-2-1-3-5-7;9-6(10)3-1-5(8(13)14)2-4-7(11)12;9-2-4(7(14)15)8-3(6(12)13)1-5(10)11;8-5(9)2-1-4(7(12)13)3-6(10)11/h1-5,8,10,13H,6H2,(H,14,15)(H,16,17)(H,18,19);5H,1-4H2,(H,9,10)(H,11,12)(H,13,14);3-4,8-9H,1-2H2,(H,10,11)(H,12,13)(H,14,15);4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeySHMLRIJUECSTAY-UHFFFAOYSA-N
XLogP-1.28
TPSA491.89 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.73
LogP ≤ 5-1.28
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Analyze butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid with MolForge

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Related Compounds

2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid
CID 159999367
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid
CID 62901018
2-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-phenylacetic acid
CID 103256512
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pentanoic acid
CID 107862309
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-[(2-amino-2-phenylacetyl)amino]-3-hydroxypropanoic acid
CID 61157194
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697719

Frequently Asked Questions

What is the IUPAC name of butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid?
The IUPAC name of butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid (CID 54305933) is butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid.
What is the SMILES notation for butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid?
The canonical SMILES for butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid is O=C(O)CC(NC(C(=O)O)c1ccccc1)C(=O)O.O=C(O)CC(NC(CO)C(=O)O)C(=O)O.O=C(O)CCC(CC(=O)O)C(=O)O.O=C(O)CCC(CCC(=O)O)C(=O)O.
What is the InChIKey of butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid?
The InChIKey is SHMLRIJUECSTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6.C8H12O6.C7H11NO7.C7H10O6/c14-9(15)6-8(11(16)17)13-10(12(18)19)7-4-2-1-3-5-7;9-6(10)3-1-5(8(13)14)2-4-7(11)12;9-2-4(7(14)15)8-3(6(12)13)1-5(10)11;8-5(9)2-1-4(7(12)13)3-6(10)11/h1-5,8,10,13H,6H2,(H,14,15)(H,16,17)(H,18,19);5H,1-4H2,(H,9,10)(H,11,12)(H,13,14);3-4,8-9H,1-2H2,(H,10,11)(H,12,13)(H,14,15);4H,1-3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid?
butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid has a molecular weight of 882.73 g/mol, XLogP of -1.28, 27 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 54305933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).