5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

C23H27NO8S — CID 21402536

IUPAC5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOc1ccc(C(=O)SCCCC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)O)cc1
InChIInChI=1S/C23H27NO8S/c1-29-16-9-7-14(8-10-16)23(28)33-11-5-6-17(22(26)27)24-21(25)15-12-18(30-2)20(32-4)19(13-15)31-3/h7-10,12-13,17H,5-6,11H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyGBIWDRZNVBDKFB-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.26
Rot. Bonds12

About 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (PubChem CID 21402536) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
PubChem CID21402536
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Name5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOc1ccc(C(=O)SCCCC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)O)cc1
InChIInChI=1S/C23H27NO8S/c1-29-16-9-7-14(8-10-16)23(28)33-11-5-6-17(22(26)27)24-21(25)15-12-18(30-2)20(32-4)19(13-15)31-3/h7-10,12-13,17H,5-6,11H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyGBIWDRZNVBDKFB-UHFFFAOYSA-N
XLogP3.26
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid
CID 120614500
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 135015612

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The IUPAC name of 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (CID 21402536) is 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is COc1ccc(C(=O)SCCCC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)O)cc1.
What is the InChIKey of 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The InChIKey is GBIWDRZNVBDKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-29-16-9-7-14(8-10-16)23(28)33-11-5-6-17(22(26)27)24-21(25)15-12-18(30-2)20(32-4)19(13-15)31-3/h7-10,12-13,17H,5-6,11H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid has a molecular weight of 477.54 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 21402536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).