ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate

C13H27N3O4 — CID 22991096

IUPACditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(C(=O)OC(C)(C)C)C(N)CN
InChIInChI=1S/C13H27N3O4/c1-11(2,3)19-9(17)13(16,8(15)7-14)10(18)20-12(4,5)6/h8H,7,14-16H2,1-6H3
InChIKeyULSHGRXTPXYTKK-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.35
Rot. Bonds4

About ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate

ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate (PubChem CID 22991096) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate
PubChem CID22991096
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Nameditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(C(=O)OC(C)(C)C)C(N)CN
InChIInChI=1S/C13H27N3O4/c1-11(2,3)19-9(17)13(16,8(15)7-14)10(18)20-12(4,5)6/h8H,7,14-16H2,1-6H3
InChIKeyULSHGRXTPXYTKK-UHFFFAOYSA-N
XLogP-0.35
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781750
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
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
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
tert-butyl (2R)-2-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 166066417

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate?
The IUPAC name of ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate (CID 22991096) is ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate?
The canonical SMILES for ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate is CC(C)(C)OC(=O)C(N)(C(=O)OC(C)(C)C)C(N)CN.
What is the InChIKey of ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate?
The InChIKey is ULSHGRXTPXYTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-11(2,3)19-9(17)13(16,8(15)7-14)10(18)20-12(4,5)6/h8H,7,14-16H2,1-6H3.
What are the key properties of ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate?
ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate has a molecular weight of 289.38 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate is sourced from PubChem (CID 22991096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).