4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid

C16H23N3O4S — CID 122070983

IUPAC4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid
SMILESCC(CC#N)N(C)S(=O)(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23N3O4S/c1-13(10-11-17)19(2)24(22,23)18-15(8-9-16(20)21)12-14-6-4-3-5-7-14/h3-7,13,15,18H,8-10,12H2,1-2H3,(H,20,21)
InChIKeyCXGKJAHIMABMER-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.53
Rot. Bonds10

About 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid

4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122070983) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid
PubChem CID122070983
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid
SMILESCC(CC#N)N(C)S(=O)(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23N3O4S/c1-13(10-11-17)19(2)24(22,23)18-15(8-9-16(20)21)12-14-6-4-3-5-7-14/h3-7,13,15,18H,8-10,12H2,1-2H3,(H,20,21)
InChIKeyCXGKJAHIMABMER-UHFFFAOYSA-N
XLogP1.53
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055
4-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120546631
4-[[3-(dimethylamino)phenyl]sulfonylamino]-5-phenylpentanoic acid
CID 120605787
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120547199
4-(2-methylbutylamino)-5-phenylpentanoic acid
CID 122045900
4-[[methyl(propan-2-yl)sulfamoyl]amino]-4-phenylbutanoic acid
CID 61455733
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296

Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid (CID 122070983) is 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid is CC(CC#N)N(C)S(=O)(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is CXGKJAHIMABMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-13(10-11-17)19(2)24(22,23)18-15(8-9-16(20)21)12-14-6-4-3-5-7-14/h3-7,13,15,18H,8-10,12H2,1-2H3,(H,20,21).
What are the key properties of 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid?
4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 353.44 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122070983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).