2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid

C23H31N3O12 — CID 88602583

IUPAC2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid
SMILESCC(C(=O)NC(CCC(=O)O)C(=O)O)C(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C23H31N3O12/c1-11(21(34)25-13(23(36)37)7-8-16(30)31)18(20(24)33)38-19(17(32)15(29)10-28)14(9-27)26-22(35)12-5-3-2-4-6-12/h2-6,9,11,13-15,17-19,28-29,32H,7-8,10H2,1H3,(H2,24,33)(H,25,34)(H,26,35)(H,30,31)(H,36,37)/t11?,13?,14-,15+,17+,18?,19+/m0/s1
InChIKeyLTQCDEMSJOTCLE-MVPOAEORSA-N
MW541.51 g/mol
LogP-2.99
Rot. Bonds17

About 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 88602583) has the molecular formula C23H31N3O12 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid
PubChem CID88602583
Molecular FormulaC23H31N3O12
Molecular Weight541.51 g/mol
Exact Mass541.19
IUPAC Name2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid
SMILESCC(C(=O)NC(CCC(=O)O)C(=O)O)C(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C23H31N3O12/c1-11(21(34)25-13(23(36)37)7-8-16(30)31)18(20(24)33)38-19(17(32)15(29)10-28)14(9-27)26-22(35)12-5-3-2-4-6-12/h2-6,9,11,13-15,17-19,28-29,32H,7-8,10H2,1H3,(H2,24,33)(H,25,34)(H,26,35)(H,30,31)(H,36,37)/t11?,13?,14-,15+,17+,18?,19+/m0/s1
InChIKeyLTQCDEMSJOTCLE-MVPOAEORSA-N
XLogP-2.99
TPSA262.88 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 5-2.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid (CID 88602583) is 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid is CC(C(=O)NC(CCC(=O)O)C(=O)O)C(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(=O)c1ccccc1)C(N)=O.
What is the InChIKey of 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid?
The InChIKey is LTQCDEMSJOTCLE-MVPOAEORSA-N. The full InChI is InChI=1S/C23H31N3O12/c1-11(21(34)25-13(23(36)37)7-8-16(30)31)18(20(24)33)38-19(17(32)15(29)10-28)14(9-27)26-22(35)12-5-3-2-4-6-12/h2-6,9,11,13-15,17-19,28-29,32H,7-8,10H2,1H3,(H2,24,33)(H,25,34)(H,26,35)(H,30,31)(H,36,37)/t11?,13?,14-,15+,17+,18?,19+/m0/s1.
What are the key properties of 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid?
2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 541.51 g/mol, XLogP of -2.99, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-[(2R,3R,4R,5R)-2-benzamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 88602583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).