2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid

C13H17NO6S — CID 81085149

IUPAC2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-20-9-11(13(16)17)14-12(15)7-8-21(18,19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyPVIIPCFAKYXTBC-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.07
Rot. Bonds8

About 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid

2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid (PubChem CID 81085149) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
PubChem CID81085149
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-20-9-11(13(16)17)14-12(15)7-8-21(18,19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyPVIIPCFAKYXTBC-UHFFFAOYSA-N
XLogP0.07
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-N-(4-hydroxy-1-methoxybutan-2-yl)propanamide
CID 103851039
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
3-(benzenesulfonyl)-N-benzhydrylpropanamide
CID 17310061
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471
methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
CID 9375743
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
N-benzhydryl-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4117512
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084522
(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid
CID 119364738

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid (CID 81085149) is 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid is COCC(NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid?
The InChIKey is PVIIPCFAKYXTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-9-11(13(16)17)14-12(15)7-8-21(18,19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid?
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81085149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).