tert-butyl (2S)-2-aminoheptanoate

C11H23NO2 — CID 88862421

IUPACtert-butyl (2S)-2-aminoheptanoate
SMILESCCCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO2/c1-5-6-7-8-9(12)10(13)14-11(2,3)4/h9H,5-8,12H2,1-4H3/t9-/m0/s1
InChIKeyZOAZWOVBJZCWCM-VIFPVBQESA-N
MW201.31 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl (2S)-2-aminoheptanoate

tert-butyl (2S)-2-aminoheptanoate (PubChem CID 88862421) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-aminoheptanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-aminoheptanoate
PubChem CID88862421
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Nametert-butyl (2S)-2-aminoheptanoate
SMILESCCCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO2/c1-5-6-7-8-9(12)10(13)14-11(2,3)4/h9H,5-8,12H2,1-4H3/t9-/m0/s1
InChIKeyZOAZWOVBJZCWCM-VIFPVBQESA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.24
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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Related Compounds

tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
CID 90830767
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-aminoheptanoate?
The IUPAC name of tert-butyl (2S)-2-aminoheptanoate (CID 88862421) is tert-butyl (2S)-2-aminoheptanoate.
What is the SMILES notation for tert-butyl (2S)-2-aminoheptanoate?
The canonical SMILES for tert-butyl (2S)-2-aminoheptanoate is CCCCC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-aminoheptanoate?
The InChIKey is ZOAZWOVBJZCWCM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H23NO2/c1-5-6-7-8-9(12)10(13)14-11(2,3)4/h9H,5-8,12H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-aminoheptanoate?
tert-butyl (2S)-2-aminoheptanoate has a molecular weight of 201.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-aminoheptanoate is sourced from PubChem (CID 88862421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).