(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid

C12H13NO4S — CID 10978432

IUPAC(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
SMILESC#CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-3-4-11(12(14)15)13-18(16,17)10-7-5-9(2)6-8-10/h1,5-8,11,13H,4H2,2H3,(H,14,15)/t11-/m1/s1
InChIKeyCPOLTFAZVSPDCL-LLVKDONJSA-N
MW267.31 g/mol
LogP0.75
Rot. Bonds5

About (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid

(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid (PubChem CID 10978432) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
PubChem CID10978432
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
SMILESC#CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-3-4-11(12(14)15)13-18(16,17)10-7-5-9(2)6-8-10/h1,5-8,11,13H,4H2,2H3,(H,14,15)/t11-/m1/s1
InChIKeyCPOLTFAZVSPDCL-LLVKDONJSA-N
XLogP0.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
CID 53389398
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 175151237
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid?
The IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid (CID 10978432) is (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid?
The canonical SMILES for (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid is C#CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid?
The InChIKey is CPOLTFAZVSPDCL-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-3-4-11(12(14)15)13-18(16,17)10-7-5-9(2)6-8-10/h1,5-8,11,13H,4H2,2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid?
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid has a molecular weight of 267.31 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid is sourced from PubChem (CID 10978432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).