methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate

C20H34N2O4S — CID 122586517

IUPACmethyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
SMILESCCCN(c1ccc(C(CC)CC(=O)OC)cc1N)C1CCS(O)(O)CC1
InChIInChI=1S/C20H34N2O4S/c1-4-10-22(17-8-11-27(24,25)12-9-17)19-7-6-16(13-18(19)21)15(5-2)14-20(23)26-3/h6-7,13,15,17,24-25H,4-5,8-12,14,21H2,1-3H3
InChIKeyYFTOGSUIRZKBHW-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.45
Rot. Bonds8

About methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate

methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate (PubChem CID 122586517) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
PubChem CID122586517
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Namemethyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
SMILESCCCN(c1ccc(C(CC)CC(=O)OC)cc1N)C1CCS(O)(O)CC1
InChIInChI=1S/C20H34N2O4S/c1-4-10-22(17-8-11-27(24,25)12-9-17)19-7-6-16(13-18(19)21)15(5-2)14-20(23)26-3/h6-7,13,15,17,24-25H,4-5,8-12,14,21H2,1-3H3
InChIKeyYFTOGSUIRZKBHW-UHFFFAOYSA-N
XLogP4.45
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 140744524
methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
CID 122586806
methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587535
methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate
CID 122586229
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
3-amino-4-[cyclopropyl(propyl)amino]-N-methylbenzamide
CID 82989186
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
CID 122587601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate?
The IUPAC name of methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate (CID 122586517) is methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate?
The canonical SMILES for methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate is CCCN(c1ccc(C(CC)CC(=O)OC)cc1N)C1CCS(O)(O)CC1.
What is the InChIKey of methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate?
The InChIKey is YFTOGSUIRZKBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-4-10-22(17-8-11-27(24,25)12-9-17)19-7-6-16(13-18(19)21)15(5-2)14-20(23)26-3/h6-7,13,15,17,24-25H,4-5,8-12,14,21H2,1-3H3.
What are the key properties of methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate?
methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate has a molecular weight of 398.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate is sourced from PubChem (CID 122586517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).