4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid

C13H26N2O5S — CID 60825554

IUPAC4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O5S/c1-5-9-21(19,20)14-11(4)13(18)15(10(2)3)8-6-7-12(16)17/h10-11,14H,5-9H2,1-4H3,(H,16,17)
InChIKeyPQTHNXNGAUOSNH-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.81
Rot. Bonds10

About 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid

4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid (PubChem CID 60825554) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid
PubChem CID60825554
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O5S/c1-5-9-21(19,20)14-11(4)13(18)15(10(2)3)8-6-7-12(16)17/h10-11,14H,5-9H2,1-4H3,(H,16,17)
InChIKeyPQTHNXNGAUOSNH-UHFFFAOYSA-N
XLogP0.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-N-propan-2-yl-2-(propylsulfonylamino)propanamide
CID 43573547
3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid
CID 60844190
2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
CID 63650978
methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
CID 60714617
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61181352
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid
CID 76894241
(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
CID 61153628
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid (CID 60825554) is 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid is CCCS(=O)(=O)NC(C)C(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid?
The InChIKey is PQTHNXNGAUOSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-5-9-21(19,20)14-11(4)13(18)15(10(2)3)8-6-7-12(16)17/h10-11,14H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid?
4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid has a molecular weight of 322.43 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 60825554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).