tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate

C25H46N2O7 — CID 90830767

IUPACtert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](N=C=O)C(=O)OC(C)(C)C.CCCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5.C11H23NO2/c1-13(2,3)19-11(17)8-7-10(15-9-16)12(18)20-14(4,5)6;1-5-6-7-8-9(12)10(13)14-11(2,3)4/h10H,7-8H2,1-6H3;9H,5-8,12H2,1-4H3/t10-;9-/m00/s1
InChIKeyCRPLXOAKRXZGSN-CORIKADDSA-N
MW486.65 g/mol
LogP4.39
Rot. Bonds10

About tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate

tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate (PubChem CID 90830767) has the molecular formula C25H46N2O7 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate.

Molecular Properties

Compound Nametert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
PubChem CID90830767
Molecular FormulaC25H46N2O7
Molecular Weight486.65 g/mol
Exact Mass486.33
IUPAC Nametert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](N=C=O)C(=O)OC(C)(C)C.CCCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5.C11H23NO2/c1-13(2,3)19-11(17)8-7-10(15-9-16)12(18)20-14(4,5)6;1-5-6-7-8-9(12)10(13)14-11(2,3)4/h10H,7-8H2,1-6H3;9H,5-8,12H2,1-4H3/t10-;9-/m00/s1
InChIKeyCRPLXOAKRXZGSN-CORIKADDSA-N
XLogP4.39
TPSA134.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-isocyanatoheptanoate
CID 72558568
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 2-aminooctadecanoate
CID 85318598
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl (2S)-2-isocyanato-5-oxohexanoate
CID 161090489
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
methyl 2-isocyanatononanoate
CID 141217801
methyl (2S)-2-isocyanatooctanoate
CID 145435405
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
ethyl 2-isocyanatohexanoate
CID 86762632
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate?
The IUPAC name of tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate (CID 90830767) is tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate.
What is the SMILES notation for tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate?
The canonical SMILES for tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate is CC(C)(C)OC(=O)CC[C@H](N=C=O)C(=O)OC(C)(C)C.CCCCC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate?
The InChIKey is CRPLXOAKRXZGSN-CORIKADDSA-N. The full InChI is InChI=1S/C14H23NO5.C11H23NO2/c1-13(2,3)19-11(17)8-7-10(15-9-16)12(18)20-14(4,5)6;1-5-6-7-8-9(12)10(13)14-11(2,3)4/h10H,7-8H2,1-6H3;9H,5-8,12H2,1-4H3/t10-;9-/m00/s1.
What are the key properties of tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate?
tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate has a molecular weight of 486.65 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate is sourced from PubChem (CID 90830767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).