3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid

C14H18N2O4S — CID 60830012

IUPAC3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O4S/c1-11(2)16(8-7-14(17)18)21(19,20)10-13-6-4-3-5-12(13)9-15/h3-6,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyIKCMXQCTBLQHAJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.57
Rot. Bonds7

About 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid

3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid (PubChem CID 60830012) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
PubChem CID60830012
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O4S/c1-11(2)16(8-7-14(17)18)21(19,20)10-13-6-4-3-5-12(13)9-15/h3-6,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyIKCMXQCTBLQHAJ-UHFFFAOYSA-N
XLogP1.57
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
1-(2-cyanophenyl)-N-ethyl-N-propylmethanesulfonamide
CID 43268883
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
CID 122072208
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829438
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
N-benzyl-1-(2-cyanophenyl)-N-methylmethanesulfonamide
CID 29299050
2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
CID 79814363
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
CID 82327928

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid (CID 60830012) is 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)S(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid?
The InChIKey is IKCMXQCTBLQHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-11(2)16(8-7-14(17)18)21(19,20)10-13-6-4-3-5-12(13)9-15/h3-6,11H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid?
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).