(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid

C12H17NO5S — CID 87372458

IUPAC(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid
SMILESCOC(=O)[C@H](CCS(=O)(=O)O)Nc1ccccc1C
InChIInChI=1S/C12H17NO5S/c1-9-5-3-4-6-10(9)13-11(12(14)18-2)7-8-19(15,16)17/h3-6,11,13H,7-8H2,1-2H3,(H,15,16,17)/t11-/m0/s1
InChIKeyBNZFBKUURGPKBE-NSHDSACASA-N
MW287.34 g/mol
LogP1.23
Rot. Bonds6

About (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid

(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid (PubChem CID 87372458) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid
PubChem CID87372458
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid
SMILESCOC(=O)[C@H](CCS(=O)(=O)O)Nc1ccccc1C
InChIInChI=1S/C12H17NO5S/c1-9-5-3-4-6-10(9)13-11(12(14)18-2)7-8-19(15,16)17/h3-6,11,13H,7-8H2,1-2H3,(H,15,16,17)/t11-/m0/s1
InChIKeyBNZFBKUURGPKBE-NSHDSACASA-N
XLogP1.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-methylanilino)nonanoate
CID 63523567
ethyl 2-(2-methylanilino)nonanoate
CID 63523920
ethyl 4-methoxy-4-methyl-2-(2-methylanilino)pentanoate
CID 106675948
ethyl 2-(2-methylanilino)pent-4-enoate
CID 132607090
methyl 3-methyl-2-(2-methylanilino)but-3-enoate
CID 114784500
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
dimethyl 2-(2-aminoanilino)pentanedioate
CID 10061442
methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate
CID 114200917
methyl 2-(2-ethylsulfonylanilino)butanoate
CID 115352923
methyl 2-anilinopentanoate
CID 60992581
ethyl 3,3-dimethyl-2-(2-methylanilino)butanoate
CID 61324566
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid?
The IUPAC name of (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid (CID 87372458) is (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid?
The canonical SMILES for (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid is COC(=O)[C@H](CCS(=O)(=O)O)Nc1ccccc1C.
What is the InChIKey of (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid?
The InChIKey is BNZFBKUURGPKBE-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9-5-3-4-6-10(9)13-11(12(14)18-2)7-8-19(15,16)17/h3-6,11,13H,7-8H2,1-2H3,(H,15,16,17)/t11-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid?
(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid has a molecular weight of 287.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 87372458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).