(2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid

C28H38N2O8S — CID 133081756

IUPAC(2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H38N2O8S/c1-16-6-9-18(26-24(33)23(32)25(34)28(38-26)39-2)14-19(16)13-17-7-10-20(11-8-17)37-15-22(31)30-12-4-3-5-21(29)27(35)36/h6-11,14,21,23-26,28,32-34H,3-5,12-13,15,29H2,1-2H3,(H,30,31)(H,35,36)/t21-,23+,24+,25-,26-,28+/m0/s1
InChIKeyNNQIWWKIMNEZDG-MDPQDPJHSA-N
MW562.69 g/mol
LogP1.51
Rot. Bonds13

About (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid

(2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid (PubChem CID 133081756) has the molecular formula C28H38N2O8S and a molecular weight of 562.69 g/mol. Its IUPAC name is (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid
PubChem CID133081756
Molecular FormulaC28H38N2O8S
Molecular Weight562.69 g/mol
Exact Mass562.23
IUPAC Name(2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H38N2O8S/c1-16-6-9-18(26-24(33)23(32)25(34)28(38-26)39-2)14-19(16)13-17-7-10-20(11-8-17)37-15-22(31)30-12-4-3-5-21(29)27(35)36/h6-11,14,21,23-26,28,32-34H,3-5,12-13,15,29H2,1-2H3,(H,30,31)(H,35,36)/t21-,23+,24+,25-,26-,28+/m0/s1
InChIKeyNNQIWWKIMNEZDG-MDPQDPJHSA-N
XLogP1.51
TPSA171.57 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid (CID 133081756) is (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid?
The InChIKey is NNQIWWKIMNEZDG-MDPQDPJHSA-N. The full InChI is InChI=1S/C28H38N2O8S/c1-16-6-9-18(26-24(33)23(32)25(34)28(38-26)39-2)14-19(16)13-17-7-10-20(11-8-17)37-15-22(31)30-12-4-3-5-21(29)27(35)36/h6-11,14,21,23-26,28,32-34H,3-5,12-13,15,29H2,1-2H3,(H,30,31)(H,35,36)/t21-,23+,24+,25-,26-,28+/m0/s1.
What are the key properties of (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid?
(2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid has a molecular weight of 562.69 g/mol, XLogP of 1.51, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 133081756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).