methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate

C14H27NO7 — CID 138373878

IUPACmethyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate
SMILESCC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCC(=O)OC
InChIInChI=1S/C14H27NO7/c1-3-9(16)11(18)12(19)13(20)14(21)15-8-6-4-5-7-10(17)22-2/h9,11-13,16,18-20H,3-8H2,1-2H3,(H,15,21)/t9-,11+,12-,13+/m1/s1
InChIKeyAPDLMHGRLRLMMC-MGAJPHDKSA-N
MW321.37 g/mol
LogP-1.31
Rot. Bonds11

About methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate

methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate (PubChem CID 138373878) has the molecular formula C14H27NO7 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate
PubChem CID138373878
Molecular FormulaC14H27NO7
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Namemethyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate
SMILESCC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCC(=O)OC
InChIInChI=1S/C14H27NO7/c1-3-9(16)11(18)12(19)13(20)14(21)15-8-6-4-5-7-10(17)22-2/h9,11-13,16,18-20H,3-8H2,1-2H3,(H,15,21)/t9-,11+,12-,13+/m1/s1
InChIKeyAPDLMHGRLRLMMC-MGAJPHDKSA-N
XLogP-1.31
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 9,10-dihydroxydodecanoate
CID 15693504
methyl 6-(2-acetamidopropanoylamino)hexanoate
CID 43404542
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl 4-(2-bromobutanoylamino)butanoate
CID 62855279
methyl 6-[[2-methyl-3-(methylamino)propanoyl]amino]hexanoate
CID 119686226
methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 158005955
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate (CID 138373878) is methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate is CC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate?
The InChIKey is APDLMHGRLRLMMC-MGAJPHDKSA-N. The full InChI is InChI=1S/C14H27NO7/c1-3-9(16)11(18)12(19)13(20)14(21)15-8-6-4-5-7-10(17)22-2/h9,11-13,16,18-20H,3-8H2,1-2H3,(H,15,21)/t9-,11+,12-,13+/m1/s1.
What are the key properties of methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate?
methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate has a molecular weight of 321.37 g/mol, XLogP of -1.31, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate is sourced from PubChem (CID 138373878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).