4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid

C20H26N2O4S — CID 99979283

IUPAC4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-4-8-14(2)21-18-12-11-17(20(23)24)13-19(18)27(25,26)22-15(3)16-9-6-5-7-10-16/h5-7,9-15,21-22H,4,8H2,1-3H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyUNNDBXORVSFYOL-GJZGRUSLSA-N
MW390.51 g/mol
LogP4.02
Rot. Bonds9

About 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid

4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid (PubChem CID 99979283) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
PubChem CID99979283
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-4-8-14(2)21-18-12-11-17(20(23)24)13-19(18)27(25,26)22-15(3)16-9-6-5-7-10-16/h5-7,9-15,21-22H,4,8H2,1-3H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyUNNDBXORVSFYOL-GJZGRUSLSA-N
XLogP4.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979182
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid (CID 99979283) is 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid is CCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The InChIKey is UNNDBXORVSFYOL-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-8-14(2)21-18-12-11-17(20(23)24)13-19(18)27(25,26)22-15(3)16-9-6-5-7-10-16/h5-7,9-15,21-22H,4,8H2,1-3H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid has a molecular weight of 390.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99979283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).