4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

C17H28N2O6S — CID 99980434

IUPAC4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCOC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCOC(C)C
InChIInChI=1S/C17H28N2O6S/c1-12(2)25-9-5-8-18-26(22,23)16-10-14(17(20)21)6-7-15(16)19-13(3)11-24-4/h6-7,10,12-13,18-19H,5,8-9,11H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyHKDZGOIZJJVGQL-ZDUSSCGKSA-N
MW388.49 g/mol
LogP1.92
Rot. Bonds12

About 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (PubChem CID 99980434) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
PubChem CID99980434
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCOC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCOC(C)C
InChIInChI=1S/C17H28N2O6S/c1-12(2)25-9-5-8-18-26(22,23)16-10-14(17(20)21)6-7-15(16)19-13(3)11-24-4/h6-7,10,12-13,18-19H,5,8-9,11H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyHKDZGOIZJJVGQL-ZDUSSCGKSA-N
XLogP1.92
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The IUPAC name of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (CID 99980434) is 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is COC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCOC(C)C.
What is the InChIKey of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The InChIKey is HKDZGOIZJJVGQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N2O6S/c1-12(2)25-9-5-8-18-26(22,23)16-10-14(17(20)21)6-7-15(16)19-13(3)11-24-4/h6-7,10,12-13,18-19H,5,8-9,11H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid has a molecular weight of 388.49 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99980434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).