ditert-butyl (2S)-2-aminobutanedioate

C12H23NO4 — CID 7269469

IUPACditert-butyl (2S)-2-aminobutanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m0/s1
InChIKeyFNCGNFXGKHSMKJ-QMMMGPOBSA-N
MW245.32 g/mol
LogP1.39
Rot. Bonds3

About ditert-butyl (2S)-2-aminobutanedioate

ditert-butyl (2S)-2-aminobutanedioate (PubChem CID 7269469) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ditert-butyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-aminobutanedioate
PubChem CID7269469
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameditert-butyl (2S)-2-aminobutanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m0/s1
InChIKeyFNCGNFXGKHSMKJ-QMMMGPOBSA-N
XLogP1.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-aminobutanedioate?
The IUPAC name of ditert-butyl (2S)-2-aminobutanedioate (CID 7269469) is ditert-butyl (2S)-2-aminobutanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-aminobutanedioate?
The canonical SMILES for ditert-butyl (2S)-2-aminobutanedioate is CC(C)(C)OC(=O)C[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-aminobutanedioate?
The InChIKey is FNCGNFXGKHSMKJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-aminobutanedioate?
ditert-butyl (2S)-2-aminobutanedioate has a molecular weight of 245.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 7269469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).