methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate

C24H44N2O8 — CID 163822357

IUPACmethyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCCC(=O)OCCCCCCOC(=O)CCNC(C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C24H44N2O8/c1-17(2)21(23(29)31-5)25-13-11-19(27)33-15-9-7-8-10-16-34-20(28)12-14-26-22(18(3)4)24(30)32-6/h17-18,21-22,25-26H,7-16H2,1-6H3
InChIKeyNWMKPUKVRQIUAH-UHFFFAOYSA-N
MW488.62 g/mol
LogP1.99
Rot. Bonds19

About methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate

methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate (PubChem CID 163822357) has the molecular formula C24H44N2O8 and a molecular weight of 488.62 g/mol. Its IUPAC name is methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
PubChem CID163822357
Molecular FormulaC24H44N2O8
Molecular Weight488.62 g/mol
Exact Mass488.31
IUPAC Namemethyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCCC(=O)OCCCCCCOC(=O)CCNC(C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C24H44N2O8/c1-17(2)21(23(29)31-5)25-13-11-19(27)33-15-9-7-8-10-16-34-20(28)12-14-26-22(18(3)4)24(30)32-6/h17-18,21-22,25-26H,7-16H2,1-6H3
InChIKeyNWMKPUKVRQIUAH-UHFFFAOYSA-N
XLogP1.99
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948
methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate
CID 15239151
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
hexyl 4-(propan-2-ylamino)butanoate
CID 61301912
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 21309732
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
methyl 9-(2-chloroacetyl)oxynonanoate
CID 161447309
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
azane;2,3-dimethylbutane;dodecyl octadecanoate
CID 134501385
methyl 2-[(3-ethoxy-3-oxopropyl)amino]propanoate
CID 61499632
4-methylpentyl 4-(propan-2-ylamino)butanoate
CID 61304079

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate (CID 163822357) is methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate is COC(=O)C(NCCC(=O)OCCCCCCOC(=O)CCNC(C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate?
The InChIKey is NWMKPUKVRQIUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O8/c1-17(2)21(23(29)31-5)25-13-11-19(27)33-15-9-7-8-10-16-34-20(28)12-14-26-22(18(3)4)24(30)32-6/h17-18,21-22,25-26H,7-16H2,1-6H3.
What are the key properties of methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate?
methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate has a molecular weight of 488.62 g/mol, XLogP of 1.99, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate is sourced from PubChem (CID 163822357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).