[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

C19H27NO4S2 — CID 7963109

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)CCCC[C@H]2CCSS2)cc1
InChIInChI=1S/C19H27NO4S2/c1-14(19(22)20-13-15-7-9-16(23-2)10-8-15)24-18(21)6-4-3-5-17-11-12-25-26-17/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,20,22)/t14-,17+/m1/s1
InChIKeyMHQBWYVJDNCTQS-PBHICJAKSA-N
MW397.56 g/mol
LogP3.96
Rot. Bonds10

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 7963109) has the molecular formula C19H27NO4S2 and a molecular weight of 397.56 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID7963109
Molecular FormulaC19H27NO4S2
Molecular Weight397.56 g/mol
Exact Mass397.14
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)CCCC[C@H]2CCSS2)cc1
InChIInChI=1S/C19H27NO4S2/c1-14(19(22)20-13-15-7-9-16(23-2)10-8-15)24-18(21)6-4-3-5-17-11-12-25-26-17/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,20,22)/t14-,17+/m1/s1
InChIKeyMHQBWYVJDNCTQS-PBHICJAKSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883480
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 55422801
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883150
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065814
N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide
CID 51219100
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 89122659
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191753
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764294
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657530

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 7963109) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)CCCC[C@H]2CCSS2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is MHQBWYVJDNCTQS-PBHICJAKSA-N. The full InChI is InChI=1S/C19H27NO4S2/c1-14(19(22)20-13-15-7-9-16(23-2)10-8-15)24-18(21)6-4-3-5-17-11-12-25-26-17/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,20,22)/t14-,17+/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 397.56 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).