(2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid

C27H35NO8S — CID 122546565

IUPAC(2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid
SMILESCCSCCCO[C@]1(C(=O)O)C[C@H](O)C[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H35NO8S/c1-2-37-14-6-13-35-27(26(33)34)16-21(29)15-23(36-27)24(31)22(30)17-28-25(32)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-12,21-24,29-31H,2,6,13-17H2,1H3,(H,28,32)(H,33,34)/t21-,22-,23-,24-,27-/m1/s1
InChIKeyMJEOYZDKTMQTQG-XMPCBSOPSA-N
MW533.64 g/mol
LogP2.29
Rot. Bonds13

About (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid

(2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid (PubChem CID 122546565) has the molecular formula C27H35NO8S and a molecular weight of 533.64 g/mol. Its IUPAC name is (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid
PubChem CID122546565
Molecular FormulaC27H35NO8S
Molecular Weight533.64 g/mol
Exact Mass533.21
IUPAC Name(2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid
SMILESCCSCCCO[C@]1(C(=O)O)C[C@H](O)C[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H35NO8S/c1-2-37-14-6-13-35-27(26(33)34)16-21(29)15-23(36-27)24(31)22(30)17-28-25(32)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-12,21-24,29-31H,2,6,13-17H2,1H3,(H,28,32)(H,33,34)/t21-,22-,23-,24-,27-/m1/s1
InChIKeyMJEOYZDKTMQTQG-XMPCBSOPSA-N
XLogP2.29
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid (CID 122546565) is (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid is CCSCCCO[C@]1(C(=O)O)C[C@H](O)C[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is MJEOYZDKTMQTQG-XMPCBSOPSA-N. The full InChI is InChI=1S/C27H35NO8S/c1-2-37-14-6-13-35-27(26(33)34)16-21(29)15-23(36-27)24(31)22(30)17-28-25(32)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-12,21-24,29-31H,2,6,13-17H2,1H3,(H,28,32)(H,33,34)/t21-,22-,23-,24-,27-/m1/s1.
What are the key properties of (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid?
(2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 533.64 g/mol, XLogP of 2.29, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(3-ethylsulfanylpropoxy)-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122546565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).