methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate

C16H22N2O4S — CID 119775589

IUPACmethyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(NC(=O)C2CC(O)CN2)c1
InChIInChI=1S/C16H22N2O4S/c1-22-15(20)5-6-23-10-11-3-2-4-12(7-11)18-16(21)14-8-13(19)9-17-14/h2-4,7,13-14,17,19H,5-6,8-10H2,1H3,(H,18,21)
InChIKeyOUKVSSLVMDSQLA-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.14
Rot. Bonds7

About methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate

methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate (PubChem CID 119775589) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
PubChem CID119775589
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namemethyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(NC(=O)C2CC(O)CN2)c1
InChIInChI=1S/C16H22N2O4S/c1-22-15(20)5-6-23-10-11-3-2-4-12(7-11)18-16(21)14-8-13(19)9-17-14/h2-4,7,13-14,17,19H,5-6,8-10H2,1H3,(H,18,21)
InChIKeyOUKVSSLVMDSQLA-UHFFFAOYSA-N
XLogP1.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.14
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

methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 119775578
4-hydroxy-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119670498
4-hydroxy-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119852977
N-(3-bromophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120817
4-hydroxy-N-(3-iodophenyl)pyrrolidine-2-carboxamide
CID 43124625
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
N-[3-[(dimethylamino)methyl]phenyl]-4-methoxypyrrolidine-2-carboxamide
CID 61213602
N-[3-(2-fluoroethoxy)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119808988
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119789944
2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
CID 122079452

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate (CID 119775589) is methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(NC(=O)C2CC(O)CN2)c1.
What is the InChIKey of methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate?
The InChIKey is OUKVSSLVMDSQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-22-15(20)5-6-23-10-11-3-2-4-12(7-11)18-16(21)14-8-13(19)9-17-14/h2-4,7,13-14,17,19H,5-6,8-10H2,1H3,(H,18,21).
What are the key properties of methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate?
methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate has a molecular weight of 338.43 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 119775589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).