ditert-butyl 2-amino-2-(9-aminononyl)propanedioate

C20H40N2O4 — CID 91092434

IUPACditert-butyl 2-amino-2-(9-aminononyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCCCCCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C20H40N2O4/c1-18(2,3)25-16(23)20(22,17(24)26-19(4,5)6)14-12-10-8-7-9-11-13-15-21/h7-15,21-22H2,1-6H3
InChIKeyHXLRVPOTUOTDKD-UHFFFAOYSA-N
MW372.55 g/mol
LogP3.45
Rot. Bonds11

About ditert-butyl 2-amino-2-(9-aminononyl)propanedioate

ditert-butyl 2-amino-2-(9-aminononyl)propanedioate (PubChem CID 91092434) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is ditert-butyl 2-amino-2-(9-aminononyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-amino-2-(9-aminononyl)propanedioate
PubChem CID91092434
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC Nameditert-butyl 2-amino-2-(9-aminononyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCCCCCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C20H40N2O4/c1-18(2,3)25-16(23)20(22,17(24)26-19(4,5)6)14-12-10-8-7-9-11-13-15-21/h7-15,21-22H2,1-6H3
InChIKeyHXLRVPOTUOTDKD-UHFFFAOYSA-N
XLogP3.45
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate
CID 19360445
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
CID 141461632
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
tert-butyl 2,2-diaminooctanoate
CID 88654355
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
2,8-diamino-2-methyloctanoic acid
CID 87814639

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-2-(9-aminononyl)propanedioate?
The IUPAC name of ditert-butyl 2-amino-2-(9-aminononyl)propanedioate (CID 91092434) is ditert-butyl 2-amino-2-(9-aminononyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-amino-2-(9-aminononyl)propanedioate?
The canonical SMILES for ditert-butyl 2-amino-2-(9-aminononyl)propanedioate is CC(C)(C)OC(=O)C(N)(CCCCCCCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-amino-2-(9-aminononyl)propanedioate?
The InChIKey is HXLRVPOTUOTDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O4/c1-18(2,3)25-16(23)20(22,17(24)26-19(4,5)6)14-12-10-8-7-9-11-13-15-21/h7-15,21-22H2,1-6H3.
What are the key properties of ditert-butyl 2-amino-2-(9-aminononyl)propanedioate?
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate has a molecular weight of 372.55 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-2-(9-aminononyl)propanedioate is sourced from PubChem (CID 91092434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).