(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid

C17H25NO7S — CID 119364738

IUPAC(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C17H25NO7S/c1-11(2)9-13(17(20)21)18-16(19)7-8-26(22,23)12-5-6-14(24-3)15(10-12)25-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyJAXMMQQDKOEXDR-CYBMUJFWSA-N
MW387.45 g/mol
LogP1.48
Rot. Bonds10

About (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid

(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid (PubChem CID 119364738) has the molecular formula C17H25NO7S and a molecular weight of 387.45 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid
PubChem CID119364738
Molecular FormulaC17H25NO7S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C17H25NO7S/c1-11(2)9-13(17(20)21)18-16(19)7-8-26(22,23)12-5-6-14(24-3)15(10-12)25-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyJAXMMQQDKOEXDR-CYBMUJFWSA-N
XLogP1.48
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 97013281
N-tert-butyl-3-(3,4-dimethoxyphenyl)sulfonylpropanamide
CID 110415267
N-(3-aminobutyl)-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride
CID 119497210
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]propanamide
CID 110357908
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
CID 81085149
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-ethylphenyl)propanamide
CID 110418653
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)propanamide
CID 110417830
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110633484
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid (CID 119364738) is (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid is COc1ccc(S(=O)(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid?
The InChIKey is JAXMMQQDKOEXDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25NO7S/c1-11(2)9-13(17(20)21)18-16(19)7-8-26(22,23)12-5-6-14(24-3)15(10-12)25-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid?
(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid has a molecular weight of 387.45 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119364738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).