3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid

C15H20N2O6S — CID 122079855

IUPAC3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C15H20N2O6S/c18-14(19)7-8-16-15(20)17-11-3-5-13(6-4-11)24(21,22)10-12-2-1-9-23-12/h3-6,12H,1-2,7-10H2,(H,18,19)(H2,16,17,20)
InChIKeySRMQBEUYJIQBBL-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.24
Rot. Bonds7

About 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid

3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 122079855) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
PubChem CID122079855
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C15H20N2O6S/c18-14(19)7-8-16-15(20)17-11-3-5-13(6-4-11)24(21,22)10-12-2-1-9-23-12/h3-6,12H,1-2,7-10H2,(H,18,19)(H2,16,17,20)
InChIKeySRMQBEUYJIQBBL-UHFFFAOYSA-N
XLogP1.24
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
CID 122079897
2,2-difluoro-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetamide
CID 146090869
(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
CID 95175449
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
N-[4-[2-(oxolan-2-yl)ethylsulfonyl]phenyl]benzamide
CID 163920105
N-[3-oxo-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]propyl]benzamide
CID 17154597
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
3-[[4-[[2-(oxan-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 120687029
2-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974690
(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 119039462

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid (CID 122079855) is 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ccc(S(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is SRMQBEUYJIQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c18-14(19)7-8-16-15(20)17-11-3-5-13(6-4-11)24(21,22)10-12-2-1-9-23-12/h3-6,12H,1-2,7-10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid?
3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 356.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122079855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).