(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid

C23H25NO11 — CID 10743696

IUPAC(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1)C(=O)O
InChIInChI=1S/C23H25NO11/c25-10-16-18(28)19(29)20(30)23(35-16)34-15-7-2-1-6-13(15)11-4-3-5-12(8-11)21(31)24-14(22(32)33)9-17(26)27/h1-8,14,16,18-20,23,25,28-30H,9-10H2,(H,24,31)(H,26,27)(H,32,33)/t14-,16+,18+,19-,20-,23-/m0/s1
InChIKeyMRVMNIAEVMQYAZ-QRGWCFRGSA-N
MW491.45 g/mol
LogP-0.81
Rot. Bonds9

About (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid

(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid (PubChem CID 10743696) has the molecular formula C23H25NO11 and a molecular weight of 491.45 g/mol. Its IUPAC name is (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid
PubChem CID10743696
Molecular FormulaC23H25NO11
Molecular Weight491.45 g/mol
Exact Mass491.14
IUPAC Name(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1)C(=O)O
InChIInChI=1S/C23H25NO11/c25-10-16-18(28)19(29)20(30)23(35-16)34-15-7-2-1-6-13(15)11-4-3-5-12(8-11)21(31)24-14(22(32)33)9-17(26)27/h1-8,14,16,18-20,23,25,28-30H,9-10H2,(H,24,31)(H,26,27)(H,32,33)/t14-,16+,18+,19-,20-,23-/m0/s1
InChIKeyMRVMNIAEVMQYAZ-QRGWCFRGSA-N
XLogP-0.81
TPSA203.08 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid with MolForge

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Related Compounds

3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid
CID 71719678
2-[3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 19389574
2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(2R,3S,4S,5S,6R)-2-[2-[3-(2-hydroxyethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54271958
2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 71717239
N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide
CID 149283677
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid (CID 10743696) is (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid?
The InChIKey is MRVMNIAEVMQYAZ-QRGWCFRGSA-N. The full InChI is InChI=1S/C23H25NO11/c25-10-16-18(28)19(29)20(30)23(35-16)34-15-7-2-1-6-13(15)11-4-3-5-12(8-11)21(31)24-14(22(32)33)9-17(26)27/h1-8,14,16,18-20,23,25,28-30H,9-10H2,(H,24,31)(H,26,27)(H,32,33)/t14-,16+,18+,19-,20-,23-/m0/s1.
What are the key properties of (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid?
(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid has a molecular weight of 491.45 g/mol, XLogP of -0.81, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 10743696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).