(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide

C22H29NO4S — CID 57151533

IUPAC(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
SMILESCOc1ccc(S[C@@H](CCCCc2ccccc2)[C@H](C)C(=O)NO)cc1OC
InChIInChI=1S/C22H29NO4S/c1-16(22(24)23-25)21(12-8-7-11-17-9-5-4-6-10-17)28-18-13-14-19(26-2)20(15-18)27-3/h4-6,9-10,13-16,21,25H,7-8,11-12H2,1-3H3,(H,23,24)/t16-,21-/m0/s1
InChIKeyPQIGIOGXLZZFBQ-KKSFZXQISA-N
MW403.54 g/mol
LogP4.72
Rot. Bonds11

About (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide

(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide (PubChem CID 57151533) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide.

Molecular Properties

Compound Name(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
PubChem CID57151533
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
SMILESCOc1ccc(S[C@@H](CCCCc2ccccc2)[C@H](C)C(=O)NO)cc1OC
InChIInChI=1S/C22H29NO4S/c1-16(22(24)23-25)21(12-8-7-11-17-9-5-4-6-10-17)28-18-13-14-19(26-2)20(15-18)27-3/h4-6,9-10,13-16,21,25H,7-8,11-12H2,1-3H3,(H,23,24)/t16-,21-/m0/s1
InChIKeyPQIGIOGXLZZFBQ-KKSFZXQISA-N
XLogP4.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
CID 70078170
(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 54050276
tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
CID 10670305
3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 18363145
tert-butyl 3-(4-cyclopentyloxy-3-methoxyphenyl)sulfanyl-7-phenylheptanoate
CID 18363186
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027359
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46763374
2-(3,4-dimethoxyphenyl)sulfanyl-N-(1-phenylpropyl)propanamide
CID 43907587
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide?
The IUPAC name of (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide (CID 57151533) is (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide.
What is the SMILES notation for (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide?
The canonical SMILES for (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide is COc1ccc(S[C@@H](CCCCc2ccccc2)[C@H](C)C(=O)NO)cc1OC.
What is the InChIKey of (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide?
The InChIKey is PQIGIOGXLZZFBQ-KKSFZXQISA-N. The full InChI is InChI=1S/C22H29NO4S/c1-16(22(24)23-25)21(12-8-7-11-17-9-5-4-6-10-17)28-18-13-14-19(26-2)20(15-18)27-3/h4-6,9-10,13-16,21,25H,7-8,11-12H2,1-3H3,(H,23,24)/t16-,21-/m0/s1.
What are the key properties of (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide?
(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide has a molecular weight of 403.54 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide is sourced from PubChem (CID 57151533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).