2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid

C14H16N2O5S — CID 58626510

IUPAC2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
SMILESC#Cc1ccc(NC(=O)NC(CCS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5S/c1-3-10-4-6-11(7-5-10)15-14(19)16-12(13(17)18)8-9-22(2,20)21/h1,4-7,12H,8-9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyDJANPRNASQDSDV-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.68
Rot. Bonds6

About 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid

2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid (PubChem CID 58626510) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
PubChem CID58626510
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
SMILESC#Cc1ccc(NC(=O)NC(CCS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5S/c1-3-10-4-6-11(7-5-10)15-14(19)16-12(13(17)18)8-9-22(2,20)21/h1,4-7,12H,8-9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyDJANPRNASQDSDV-UHFFFAOYSA-N
XLogP0.68
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide
CID 58626513
2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61028864
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
CID 101480653
2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
CID 62301370
2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide
CID 85435465
2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid (CID 58626510) is 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid is C#Cc1ccc(NC(=O)NC(CCS(C)(=O)=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is DJANPRNASQDSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-3-10-4-6-11(7-5-10)15-14(19)16-12(13(17)18)8-9-22(2,20)21/h1,4-7,12H,8-9H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 324.36 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 58626510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).