tert-butyl (3S)-3,4-diamino-4-oxobutanoate

C8H16N2O3 — CID 7019655

IUPACtert-butyl (3S)-3,4-diamino-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C8H16N2O3/c1-8(2,3)13-6(11)4-5(9)7(10)12/h5H,4,9H2,1-3H3,(H2,10,12)/t5-/m0/s1
InChIKeyHSLAXUQCLAYCPA-YFKPBYRVSA-N
MW188.23 g/mol
LogP-0.47
Rot. Bonds3

About tert-butyl (3S)-3,4-diamino-4-oxobutanoate

tert-butyl (3S)-3,4-diamino-4-oxobutanoate (PubChem CID 7019655) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is tert-butyl (3S)-3,4-diamino-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3,4-diamino-4-oxobutanoate
PubChem CID7019655
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Nametert-butyl (3S)-3,4-diamino-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C8H16N2O3/c1-8(2,3)13-6(11)4-5(9)7(10)12/h5H,4,9H2,1-3H3,(H2,10,12)/t5-/m0/s1
InChIKeyHSLAXUQCLAYCPA-YFKPBYRVSA-N
XLogP-0.47
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
CID 54442408
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044
tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate
CID 88580512
tert-butyl (3R)-3-aminohex-4-enoate
CID 2733827
bis(4-amino-2,4-dimethylpentan-2-yl) 2-aminobutanedioate
CID 154979439

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3,4-diamino-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3,4-diamino-4-oxobutanoate (CID 7019655) is tert-butyl (3S)-3,4-diamino-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3,4-diamino-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3,4-diamino-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](N)C(N)=O.
What is the InChIKey of tert-butyl (3S)-3,4-diamino-4-oxobutanoate?
The InChIKey is HSLAXUQCLAYCPA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-8(2,3)13-6(11)4-5(9)7(10)12/h5H,4,9H2,1-3H3,(H2,10,12)/t5-/m0/s1.
What are the key properties of tert-butyl (3S)-3,4-diamino-4-oxobutanoate?
tert-butyl (3S)-3,4-diamino-4-oxobutanoate has a molecular weight of 188.23 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3,4-diamino-4-oxobutanoate is sourced from PubChem (CID 7019655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).