tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate

C15H29NO2 — CID 126559741

IUPACtert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
SMILESCC1(C)CCC(C[C@H](N)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)18-13(17)12(16)10-11-6-8-15(4,5)9-7-11/h11-12H,6-10,16H2,1-5H3/t12-/m0/s1
InChIKeyQOMBXLNIDJKWFQ-LBPRGKRZSA-N
MW255.40 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate

tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate (PubChem CID 126559741) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
PubChem CID126559741
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
SMILESCC1(C)CCC(C[C@H](N)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)18-13(17)12(16)10-11-6-8-15(4,5)9-7-11/h11-12H,6-10,16H2,1-5H3/t12-/m0/s1
InChIKeyQOMBXLNIDJKWFQ-LBPRGKRZSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl 2-amino-2-(4,4-dimethylcyclohexyl)acetate
CID 167731611
tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate
CID 135178601
tert-butyl 2-amino-3-piperidin-3-ylpropanoate
CID 57429451
tert-butyl (2R)-2-aminobutanoate
CID 13283520
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
tert-butyl 2-amino-4-cyclopentyl-4-oxobutanoate
CID 104749788
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate
CID 114341466
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate (CID 126559741) is tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate is CC1(C)CCC(C[C@H](N)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate?
The InChIKey is QOMBXLNIDJKWFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO2/c1-14(2,3)18-13(17)12(16)10-11-6-8-15(4,5)9-7-11/h11-12H,6-10,16H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate?
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate has a molecular weight of 255.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate is sourced from PubChem (CID 126559741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).