tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride

C15H31ClN2O4 — CID 159470868

IUPACtert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC[15NH2])C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H30N2O4.ClH/c1-14(2,3)20-12(18)11(9-7-8-10-16)17-13(19)21-15(4,5)6;/h11H,7-10,16H2,1-6H3,(H,17,19);1H/t11-;/m0./s1/i16+1;
InChIKeyDZPNNJVSGWQNCP-MHVGXVTBSA-N
MW339.87 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride

tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride (PubChem CID 159470868) has the molecular formula C15H31ClN2O4 and a molecular weight of 339.87 g/mol. Its IUPAC name is tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
PubChem CID159470868
Molecular FormulaC15H31ClN2O4
Molecular Weight339.87 g/mol
Exact Mass339.19
IUPAC Nametert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC[15NH2])C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H30N2O4.ClH/c1-14(2,3)20-12(18)11(9-7-8-10-16)17-13(19)21-15(4,5)6;/h11H,7-10,16H2,1-6H3,(H,17,19);1H/t11-;/m0./s1/i16+1;
InChIKeyDZPNNJVSGWQNCP-MHVGXVTBSA-N
XLogP2.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
CID 11110551
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The IUPAC name of tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride (CID 159470868) is tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride is CC(C)(C)OC(=O)N[C@@H](CCCC[15NH2])C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The InChIKey is DZPNNJVSGWQNCP-MHVGXVTBSA-N. The full InChI is InChI=1S/C15H30N2O4.ClH/c1-14(2,3)20-12(18)11(9-7-8-10-16)17-13(19)21-15(4,5)6;/h11H,7-10,16H2,1-6H3,(H,17,19);1H/t11-;/m0./s1/i16+1;.
What are the key properties of tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride is sourced from PubChem (CID 159470868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).