ditert-butyl 2-amino-3-(aminomethyl)butanedioate

C13H26N2O4 — CID 154956810

IUPACditert-butyl 2-amino-3-(aminomethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(N)C(CN)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-12(2,3)18-10(16)8(7-14)9(15)11(17)19-13(4,5)6/h8-9H,7,14-15H2,1-6H3
InChIKeyVHBXIFOKBJHNOB-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.57
Rot. Bonds4

About ditert-butyl 2-amino-3-(aminomethyl)butanedioate

ditert-butyl 2-amino-3-(aminomethyl)butanedioate (PubChem CID 154956810) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is ditert-butyl 2-amino-3-(aminomethyl)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-amino-3-(aminomethyl)butanedioate
PubChem CID154956810
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Nameditert-butyl 2-amino-3-(aminomethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(N)C(CN)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-12(2,3)18-10(16)8(7-14)9(15)11(17)19-13(4,5)6/h8-9H,7,14-15H2,1-6H3
InChIKeyVHBXIFOKBJHNOB-UHFFFAOYSA-N
XLogP0.57
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2,5-diamino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 150012151
1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
CID 10757845
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
ditert-butyl 2,3-bis(deuterioamino)butanedioate
CID 175944485
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl N-(1-aminopropan-2-ylamino)carbamate
CID 107237265

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-3-(aminomethyl)butanedioate?
The IUPAC name of ditert-butyl 2-amino-3-(aminomethyl)butanedioate (CID 154956810) is ditert-butyl 2-amino-3-(aminomethyl)butanedioate.
What is the SMILES notation for ditert-butyl 2-amino-3-(aminomethyl)butanedioate?
The canonical SMILES for ditert-butyl 2-amino-3-(aminomethyl)butanedioate is CC(C)(C)OC(=O)C(N)C(CN)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-amino-3-(aminomethyl)butanedioate?
The InChIKey is VHBXIFOKBJHNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-12(2,3)18-10(16)8(7-14)9(15)11(17)19-13(4,5)6/h8-9H,7,14-15H2,1-6H3.
What are the key properties of ditert-butyl 2-amino-3-(aminomethyl)butanedioate?
ditert-butyl 2-amino-3-(aminomethyl)butanedioate has a molecular weight of 274.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-3-(aminomethyl)butanedioate is sourced from PubChem (CID 154956810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).