2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid

C15H21NO6S — CID 120686652

IUPAC2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(S(C)(=O)=O)ccc1OC)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-5-9(2)13(15(18)19)16-14(17)11-8-10(23(4,20)21)6-7-12(11)22-3/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyLUEVANDBQJPXTR-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.33
Rot. Bonds7

About 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid

2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid (PubChem CID 120686652) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
PubChem CID120686652
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(S(C)(=O)=O)ccc1OC)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-5-9(2)13(15(18)19)16-14(17)11-8-10(23(4,20)21)6-7-12(11)22-3/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyLUEVANDBQJPXTR-UHFFFAOYSA-N
XLogP1.33
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038
3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 120690055
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
2-methoxy-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 43019463
1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120684633
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid (CID 120686652) is 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cc(S(C)(=O)=O)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is LUEVANDBQJPXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-5-9(2)13(15(18)19)16-14(17)11-8-10(23(4,20)21)6-7-12(11)22-3/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 120686652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).