amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate

C22H29NO4S — CID 70078170

IUPACamino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
SMILESCOc1ccc(S[C@H](CCCCc2ccccc2)[C@@H](C)C(=O)ON)cc1OC
InChIInChI=1S/C22H29NO4S/c1-16(22(24)27-23)21(12-8-7-11-17-9-5-4-6-10-17)28-18-13-14-19(25-2)20(15-18)26-3/h4-6,9-10,13-16,21H,7-8,11-12,23H2,1-3H3/t16-,21-/m1/s1
InChIKeyQXTFOBVRNVWUEF-IIBYNOLFSA-N
MW403.54 g/mol
LogP4.63
Rot. Bonds11

About amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate

amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate (PubChem CID 70078170) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate.

Molecular Properties

Compound Nameamino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
PubChem CID70078170
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Nameamino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
SMILESCOc1ccc(S[C@H](CCCCc2ccccc2)[C@@H](C)C(=O)ON)cc1OC
InChIInChI=1S/C22H29NO4S/c1-16(22(24)27-23)21(12-8-7-11-17-9-5-4-6-10-17)28-18-13-14-19(25-2)20(15-18)26-3/h4-6,9-10,13-16,21H,7-8,11-12,23H2,1-3H3/t16-,21-/m1/s1
InChIKeyQXTFOBVRNVWUEF-IIBYNOLFSA-N
XLogP4.63
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 57151533
tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
CID 10670305
3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 18363145
2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
CID 117035475
tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate
CID 18363186
(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 54050276
1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
CID 69490048
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027359
2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid
CID 57058413
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042

Frequently Asked Questions

What is the IUPAC name of amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate?
The IUPAC name of amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate (CID 70078170) is amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate.
What is the SMILES notation for amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate?
The canonical SMILES for amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate is COc1ccc(S[C@H](CCCCc2ccccc2)[C@@H](C)C(=O)ON)cc1OC.
What is the InChIKey of amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate?
The InChIKey is QXTFOBVRNVWUEF-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-16(22(24)27-23)21(12-8-7-11-17-9-5-4-6-10-17)28-18-13-14-19(25-2)20(15-18)26-3/h4-6,9-10,13-16,21H,7-8,11-12,23H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate?
amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate has a molecular weight of 403.54 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate is sourced from PubChem (CID 70078170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).