3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate

C17H30N2O7S — CID 142436615

IUPAC3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate
SMILESCCC(=O)OCOC(=O)SC(C)(C)[C@@H](N)C(=O)OCCCN1CCOCC1
InChIInChI=1S/C17H30N2O7S/c1-4-13(20)25-12-26-16(22)27-17(2,3)14(18)15(21)24-9-5-6-19-7-10-23-11-8-19/h14H,4-12,18H2,1-3H3/t14-/m0/s1
InChIKeyUAGHVOXVPQUSMW-AWEZNQCLSA-N
MW406.50 g/mol
LogP1.14
Rot. Bonds10

About 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate

3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate (PubChem CID 142436615) has the molecular formula C17H30N2O7S and a molecular weight of 406.50 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate
PubChem CID142436615
Molecular FormulaC17H30N2O7S
Molecular Weight406.50 g/mol
Exact Mass406.18
IUPAC Name3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate
SMILESCCC(=O)OCOC(=O)SC(C)(C)[C@@H](N)C(=O)OCCCN1CCOCC1
InChIInChI=1S/C17H30N2O7S/c1-4-13(20)25-12-26-16(22)27-17(2,3)14(18)15(21)24-9-5-6-19-7-10-23-11-8-19/h14H,4-12,18H2,1-3H3/t14-/m0/s1
InChIKeyUAGHVOXVPQUSMW-AWEZNQCLSA-N
XLogP1.14
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate
CID 142436657
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
2-morpholin-4-ylethyl 2,2-dimethylpropanoate;3-piperidin-1-ylpropyl 2,2-dimethylpropanoate
CID 158258538
[(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 142436597
5-amino-6,6-dimethyl-1-morpholin-4-ylheptan-4-one
CID 58441848
1-O-ethyl 3-O-(7-morpholin-4-ylheptyl) 2-ethylpropanedioate
CID 67760616
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
(2S)-2-amino-3,3-dimethyl-N-(4-morpholin-4-ylbutyl)butanamide;dihydrochloride
CID 119852486
CID 174952930
CID 174952930
2-morpholin-4-ylethyl 2-bromobutanoate
CID 118876089
ethyl 7-morpholin-4-ylheptanoate
CID 56691255

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate?
The IUPAC name of 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate (CID 142436615) is 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate?
The canonical SMILES for 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate is CCC(=O)OCOC(=O)SC(C)(C)[C@@H](N)C(=O)OCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate?
The InChIKey is UAGHVOXVPQUSMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H30N2O7S/c1-4-13(20)25-12-26-16(22)27-17(2,3)14(18)15(21)24-9-5-6-19-7-10-23-11-8-19/h14H,4-12,18H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate?
3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate has a molecular weight of 406.50 g/mol, XLogP of 1.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate is sourced from PubChem (CID 142436615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).