2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid

C13H18N2O7S — CID 119171293

IUPAC2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C13H18N2O7S/c1-21-10-4-3-9(7-11(10)22-2)23(19,20)15-6-5-12(16)14-8-13(17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBCQCSYVBOLPECK-UHFFFAOYSA-N
MW346.36 g/mol
LogP-0.43
Rot. Bonds9

About 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid

2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid (PubChem CID 119171293) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid
PubChem CID119171293
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C13H18N2O7S/c1-21-10-4-3-9(7-11(10)22-2)23(19,20)15-6-5-12(16)14-8-13(17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBCQCSYVBOLPECK-UHFFFAOYSA-N
XLogP-0.43
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171670
N-(3-aminopropyl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 119408095
N-[(2S)-1-aminopropan-2-yl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 120509148
2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 120602769
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 34235016
N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 126128860
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 55362076
N-(3-acetamido-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 55845943
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558527
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 46460934
N-(1-amino-2-cyclopropylpropan-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 119575169

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid (CID 119171293) is 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid is COc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1OC.
What is the InChIKey of 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid?
The InChIKey is BCQCSYVBOLPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-21-10-4-3-9(7-11(10)22-2)23(19,20)15-6-5-12(16)14-8-13(17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid?
2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid has a molecular weight of 346.36 g/mol, XLogP of -0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid is sourced from PubChem (CID 119171293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).