ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate

C24H46N2O8 — CID 163821206

IUPACditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](N)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/2C12H23NO4/c2*1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h2*8H,7,13H2,1-6H3/t2*8-/m10/s1
InChIKeyNVOBACIMCDLPCH-RMTNWKGQSA-N
MW490.64 g/mol
LogP2.77
Rot. Bonds6

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

ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate (PubChem CID 163821206) has the molecular formula C24H46N2O8 and a molecular weight of 490.64 g/mol. Its IUPAC name is ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
PubChem CID163821206
Molecular FormulaC24H46N2O8
Molecular Weight490.64 g/mol
Exact Mass490.33
IUPAC Nameditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](N)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/2C12H23NO4/c2*1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h2*8H,7,13H2,1-6H3/t2*8-/m10/s1
InChIKeyNVOBACIMCDLPCH-RMTNWKGQSA-N
XLogP2.77
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate
CID 87443348
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
CID 54442408
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
bis(4-amino-2,4-dimethylpentan-2-yl) 2-aminobutanedioate
CID 154979439

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate?
The IUPAC name of ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate (CID 163821206) is ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate?
The canonical SMILES for ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate is CC(C)(C)OC(=O)C[C@@H](N)C(=O)OC(C)(C)C.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;ditert-butyl (2R)-2-aminobutanedioate?
The InChIKey is NVOBACIMCDLPCH-RMTNWKGQSA-N. The full InChI is InChI=1S/2C12H23NO4/c2*1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h2*8H,7,13H2,1-6H3/t2*8-/m10/s1.
What are the key properties of ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate?
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate has a molecular weight of 490.64 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate is sourced from PubChem (CID 163821206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).