(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C14H19ClN2O6S — CID 120968760

IUPAC(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCNC(=O)c1cc(Cl)cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c1OC
InChIInChI=1S/C14H19ClN2O6S/c1-7(2)11(14(19)20)17-24(21,22)10-6-8(15)5-9(12(10)23-4)13(18)16-3/h5-7,11,17H,1-4H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyZVLVRQCSLMORKC-LLVKDONJSA-N
MW378.83 g/mol
LogP1.10
Rot. Bonds7

About (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 120968760) has the molecular formula C14H19ClN2O6S and a molecular weight of 378.83 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID120968760
Molecular FormulaC14H19ClN2O6S
Molecular Weight378.83 g/mol
Exact Mass378.07
IUPAC Name(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCNC(=O)c1cc(Cl)cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c1OC
InChIInChI=1S/C14H19ClN2O6S/c1-7(2)11(14(19)20)17-24(21,22)10-6-8(15)5-9(12(10)23-4)13(18)16-3/h5-7,11,17H,1-4H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyZVLVRQCSLMORKC-LLVKDONJSA-N
XLogP1.10
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-methoxy-3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 122068063
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 43244846
3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 120968912
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
3,5-dichloro-2-methoxy-N-methylbenzamide
CID 116827624
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-propylamino]acetic acid
CID 120968899
3-[[(2R)-1-aminopropan-2-yl]sulfamoyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 120894158
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
5-chloro-3-(cyclobutylmethylsulfamoyl)-2-methoxybenzoic acid
CID 43510568
5-chloro-3-(2,3-dihydroxypropylsulfamoyl)-2-methoxybenzoic acid
CID 66170370

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 120968760) is (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CNC(=O)c1cc(Cl)cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c1OC.
What is the InChIKey of (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZVLVRQCSLMORKC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O6S/c1-7(2)11(14(19)20)17-24(21,22)10-6-8(15)5-9(12(10)23-4)13(18)16-3/h5-7,11,17H,1-4H3,(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 378.83 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120968760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).