methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate

C13H27NO2 — CID 134189825

IUPACmethyl (2R)-2-(7-methyloctan-2-ylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC(C)CCCCC(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)8-6-7-9-11(3)14-12(4)13(15)16-5/h10-12,14H,6-9H2,1-5H3/t11?,12-/m1/s1
InChIKeyZYDHORJNILAOFA-PIJUOVFKSA-N
MW229.36 g/mol
LogP2.74
Rot. Bonds8

About methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate

methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate (PubChem CID 134189825) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(7-methyloctan-2-ylamino)propanoate
PubChem CID134189825
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl (2R)-2-(7-methyloctan-2-ylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC(C)CCCCC(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)8-6-7-9-11(3)14-12(4)13(15)16-5/h10-12,14H,6-9H2,1-5H3/t11?,12-/m1/s1
InChIKeyZYDHORJNILAOFA-PIJUOVFKSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate?
The IUPAC name of methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate (CID 134189825) is methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate.
What is the SMILES notation for methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate?
The canonical SMILES for methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate is COC(=O)[C@@H](C)NC(C)CCCCC(C)C.
What is the InChIKey of methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate?
The InChIKey is ZYDHORJNILAOFA-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H27NO2/c1-10(2)8-6-7-9-11(3)14-12(4)13(15)16-5/h10-12,14H,6-9H2,1-5H3/t11?,12-/m1/s1.
What are the key properties of methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate?
methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate has a molecular weight of 229.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(7-methyloctan-2-ylamino)propanoate is sourced from PubChem (CID 134189825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).