(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid

C14H22N2O6S — CID 69227886

IUPAC(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)O)cc1OC
InChIInChI=1S/C14H22N2O6S/c1-21-12-7-6-10(9-13(12)22-2)23(19,20)16-11(14(17)18)5-3-4-8-15/h6-7,9,11,16H,3-5,8,15H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPWVMLQYIHLNFQR-NSHDSACASA-N
MW346.41 g/mol
LogP0.56
Rot. Bonds10

About (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid

(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid (PubChem CID 69227886) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
PubChem CID69227886
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)O)cc1OC
InChIInChI=1S/C14H22N2O6S/c1-21-12-7-6-10(9-13(12)22-2)23(19,20)16-11(14(17)18)5-3-4-8-15/h6-7,9,11,16H,3-5,8,15H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPWVMLQYIHLNFQR-NSHDSACASA-N
XLogP0.56
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 20649417
(2R)-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933823
(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
CID 126806676
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate
CID 6735010
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943
2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]hexanoic acid
CID 120606777
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813
5-[[(2R)-1-amino-1-oxobutan-2-yl]sulfamoyl]-2-methoxybenzoic acid
CID 146133028
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid (CID 69227886) is (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid is COc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)O)cc1OC.
What is the InChIKey of (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid?
The InChIKey is PWVMLQYIHLNFQR-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-21-12-7-6-10(9-13(12)22-2)23(19,20)16-11(14(17)18)5-3-4-8-15/h6-7,9,11,16H,3-5,8,15H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid?
(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid has a molecular weight of 346.41 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 69227886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).