methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate

C14H30N2O3 — CID 145019284

IUPACmethyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate
SMILESCCCCCC(NC(O)C(NC)C(C)C)C(=O)OC
InChIInChI=1S/C14H30N2O3/c1-6-7-8-9-11(14(18)19-5)16-13(17)12(15-4)10(2)3/h10-13,15-17H,6-9H2,1-5H3
InChIKeyDDUAKOMCYKMQPJ-UHFFFAOYSA-N
MW274.40 g/mol
LogP1.26
Rot. Bonds10

About methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate

methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate (PubChem CID 145019284) has the molecular formula C14H30N2O3 and a molecular weight of 274.40 g/mol. Its IUPAC name is methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate
PubChem CID145019284
Molecular FormulaC14H30N2O3
Molecular Weight274.40 g/mol
Exact Mass274.23
IUPAC Namemethyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate
SMILESCCCCCC(NC(O)C(NC)C(C)C)C(=O)OC
InChIInChI=1S/C14H30N2O3/c1-6-7-8-9-11(14(18)19-5)16-13(17)12(15-4)10(2)3/h10-13,15-17H,6-9H2,1-5H3
InChIKeyDDUAKOMCYKMQPJ-UHFFFAOYSA-N
XLogP1.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 61024003
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 2-amino-3-methyloctanoate
CID 143581439
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-acetamidooctanoate
CID 6429509
methyl (2S)-2-hydroxyheptanoate
CID 71444954
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 2-(pent-1-yn-3-ylamino)hexanoate
CID 103577889
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate?
The IUPAC name of methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate (CID 145019284) is methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate.
What is the SMILES notation for methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate?
The canonical SMILES for methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate is CCCCCC(NC(O)C(NC)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate?
The InChIKey is DDUAKOMCYKMQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O3/c1-6-7-8-9-11(14(18)19-5)16-13(17)12(15-4)10(2)3/h10-13,15-17H,6-9H2,1-5H3.
What are the key properties of methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate?
methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate has a molecular weight of 274.40 g/mol, XLogP of 1.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate is sourced from PubChem (CID 145019284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).