4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid

C12H15NO4S — CID 7121620

IUPAC4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-18(16,17)8-11/h1-4,11,13H,5-8H2,(H,14,15)/t11-/m0/s1
InChIKeyMOJLIMGDPWKZAO-NSHDSACASA-N
MW269.32 g/mol
LogP0.66
Rot. Bonds4

About 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid

4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid (PubChem CID 7121620) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
PubChem CID7121620
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-18(16,17)8-11/h1-4,11,13H,5-8H2,(H,14,15)/t11-/m0/s1
InChIKeyMOJLIMGDPWKZAO-NSHDSACASA-N
XLogP0.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
CID 43511571
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid (CID 7121620) is 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid?
The InChIKey is MOJLIMGDPWKZAO-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-18(16,17)8-11/h1-4,11,13H,5-8H2,(H,14,15)/t11-/m0/s1.
What are the key properties of 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid?
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 7121620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).