ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate

C15H29NO4S — CID 79671932

IUPACethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCSCC(O)CO)NC1CC1
InChIInChI=1S/C15H29NO4S/c1-3-20-14(19)15(2,16-12-6-7-12)8-4-5-9-21-11-13(18)10-17/h12-13,16-18H,3-11H2,1-2H3
InChIKeyNMHNILYGJDWKFH-UHFFFAOYSA-N
MW319.47 g/mol
LogP1.32
Rot. Bonds12

About ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate

ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate (PubChem CID 79671932) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate
PubChem CID79671932
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Nameethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCSCC(O)CO)NC1CC1
InChIInChI=1S/C15H29NO4S/c1-3-20-14(19)15(2,16-12-6-7-12)8-4-5-9-21-11-13(18)10-17/h12-13,16-18H,3-11H2,1-2H3
InChIKeyNMHNILYGJDWKFH-UHFFFAOYSA-N
XLogP1.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.32
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

ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate
CID 79326458
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 79670094
ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate
CID 82007194
2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanamide
CID 79670756
ethyl 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoate
CID 106924832
ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
CID 62255095
ethyl 2-(cyclopropylamino)-2-methyl-5-pentan-2-yloxypentanoate
CID 102984108
ethyl 2-(cyclopentylamino)-2-methylpentanoate
CID 60997340
ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63119967
6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714509
ethyl 4-cyclobutyloxy-2-(cyclopropylamino)-2-methylbutanoate
CID 62142000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate (CID 79671932) is ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate is CCOC(=O)C(C)(CCCCSCC(O)CO)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate?
The InChIKey is NMHNILYGJDWKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-3-20-14(19)15(2,16-12-6-7-12)8-4-5-9-21-11-13(18)10-17/h12-13,16-18H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate?
ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate has a molecular weight of 319.47 g/mol, XLogP of 1.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate is sourced from PubChem (CID 79671932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).