methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate

C16H27NO2 — CID 43422948

IUPACmethyl (2S)-2-(2-adamantylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1C2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C16H27NO2/c1-9(2)14(16(18)19-3)17-15-12-5-10-4-11(7-12)8-13(15)6-10/h9-15,17H,4-8H2,1-3H3/t10?,11?,12?,13?,14-,15?/m0/s1
InChIKeyWRTVQQOXJCVXHD-BPHCLYMKSA-N
MW265.40 g/mol
LogP2.60
Rot. Bonds4

About methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate

methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate (PubChem CID 43422948) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-adamantylamino)-3-methylbutanoate
PubChem CID43422948
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Namemethyl (2S)-2-(2-adamantylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1C2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C16H27NO2/c1-9(2)14(16(18)19-3)17-15-12-5-10-4-11(7-12)8-13(15)6-10/h9-15,17H,4-8H2,1-3H3/t10?,11?,12?,13?,14-,15?/m0/s1
InChIKeyWRTVQQOXJCVXHD-BPHCLYMKSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate (CID 43422948) is methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate is COC(=O)[C@@H](NC1C2CC3CC(C2)CC1C3)C(C)C.
What is the InChIKey of methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate?
The InChIKey is WRTVQQOXJCVXHD-BPHCLYMKSA-N. The full InChI is InChI=1S/C16H27NO2/c1-9(2)14(16(18)19-3)17-15-12-5-10-4-11(7-12)8-13(15)6-10/h9-15,17H,4-8H2,1-3H3/t10?,11?,12?,13?,14-,15?/m0/s1.
What are the key properties of methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate?
methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate has a molecular weight of 265.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-adamantylamino)-3-methylbutanoate is sourced from PubChem (CID 43422948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).