tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate

C12H24N2O3 — CID 54442408

IUPACtert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
SMILESCC(C)CNC(=O)[C@@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-8(2)7-14-11(16)9(13)6-10(15)17-12(3,4)5/h8-9H,6-7,13H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyWPBGVLHIARIRGK-VIFPVBQESA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds5

About tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate

tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate (PubChem CID 54442408) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
PubChem CID54442408
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
SMILESCC(C)CNC(=O)[C@@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-8(2)7-14-11(16)9(13)6-10(15)17-12(3,4)5/h8-9H,6-7,13H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyWPBGVLHIARIRGK-VIFPVBQESA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.82
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 (3S)-3-amino-4-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 10051712
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
CID 155093415
tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 131720161
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate (CID 54442408) is tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate is CC(C)CNC(=O)[C@@H](N)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate?
The InChIKey is WPBGVLHIARIRGK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)7-14-11(16)9(13)6-10(15)17-12(3,4)5/h8-9H,6-7,13H2,1-5H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate?
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 54442408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).