2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid

C14H19NO5S — CID 65223109

IUPAC2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-4-11(14(17)18)9-15-13(16)10-5-7-12(8-6-10)21(2,19)20/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDDUNLOCZYZLBJE-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.32
Rot. Bonds7

About 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid

2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid (PubChem CID 65223109) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid
PubChem CID65223109
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-4-11(14(17)18)9-15-13(16)10-5-7-12(8-6-10)21(2,19)20/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDDUNLOCZYZLBJE-UHFFFAOYSA-N
XLogP1.32
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-propan-2-ylbenzoyl)amino]methyl]pentanoic acid
CID 65219089
N-[2-(2-hydroxyethyl)pentyl]-4-methylsulfonylbenzamide
CID 103722829
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
CID 65217875
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
N-[2-(diethylamino)-3-phenylpropyl]-4-methylsulfonylbenzamide
CID 43067489
2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65223308
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
2-[(1H-indole-5-carbonylamino)methyl]pentanoic acid
CID 65223413
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
2-[[[4-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217567
2-[[(4-acetamidobenzoyl)amino]methyl]butanoic acid
CID 65218021

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid (CID 65223109) is 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid?
The InChIKey is DDUNLOCZYZLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-4-11(14(17)18)9-15-13(16)10-5-7-12(8-6-10)21(2,19)20/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid?
2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65223109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).