methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate

C13H21N3O4S — CID 115992567

IUPACmethyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C13H21N3O4S/c1-8(2)7-10(13(17)20-3)16-9-5-4-6-11(12(9)14)21(15,18)19/h4-6,8,10,16H,7,14H2,1-3H3,(H2,15,18,19)
InChIKeyGQOPJBZAIQFDKP-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.92
Rot. Bonds6

About methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate

methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate (PubChem CID 115992567) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate
PubChem CID115992567
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C13H21N3O4S/c1-8(2)7-10(13(17)20-3)16-9-5-4-6-11(12(9)14)21(15,18)19/h4-6,8,10,16H,7,14H2,1-3H3,(H2,15,18,19)
InChIKeyGQOPJBZAIQFDKP-UHFFFAOYSA-N
XLogP0.92
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide
CID 112675093
2-amino-3-[(3-methyl-2-propan-2-ylbutyl)amino]benzenesulfonamide
CID 102903616
2-amino-3-(2,3-dimethylbutylamino)benzenesulfonamide
CID 112674946
2-(2-amino-3-sulfamoylanilino)-N-methylacetamide
CID 112674675
2-amino-3-[3-[methyl(propan-2-yl)amino]propylamino]benzenesulfonamide
CID 106036483
methyl 2-[[6-(ethylamino)-2-pyridinyl]amino]-4-methylpentanoate
CID 80812300
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
2-amino-3-(3-methoxypropylamino)benzenesulfonamide
CID 112674652
methyl 2-(2-ethylsulfonylanilino)butanoate
CID 115352923
2-amino-3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 106281269
2-(2-amino-3-sulfamoylanilino)-2-methylpropanamide
CID 112674844

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate (CID 115992567) is methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate?
The InChIKey is GQOPJBZAIQFDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-8(2)7-10(13(17)20-3)16-9-5-4-6-11(12(9)14)21(15,18)19/h4-6,8,10,16H,7,14H2,1-3H3,(H2,15,18,19).
What are the key properties of methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate?
methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate has a molecular weight of 315.40 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate is sourced from PubChem (CID 115992567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).