benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate

C19H30N2O3 — CID 59630670

IUPACbenzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1)C(=O)NC[C@@H](N)C(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-18(2,3)15(20)12-21-17(23)19(4,5)11-16(22)24-13-14-9-7-6-8-10-14/h6-10,15H,11-13,20H2,1-5H3,(H,21,23)/t15-/m1/s1
InChIKeyITSSPSLXMBVYNV-OAHLLOKOSA-N
MW334.46 g/mol
LogP2.64
Rot. Bonds7

About benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate

benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate (PubChem CID 59630670) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
PubChem CID59630670
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Namebenzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1)C(=O)NC[C@@H](N)C(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-18(2,3)15(20)12-21-17(23)19(4,5)11-16(22)24-13-14-9-7-6-8-10-14/h6-10,15H,11-13,20H2,1-5H3,(H,21,23)/t15-/m1/s1
InChIKeyITSSPSLXMBVYNV-OAHLLOKOSA-N
XLogP2.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate with MolForge

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Related Compounds

benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate;tert-butyl (3S)-3-[[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]methyl]-4,4-dimethylpentanoate
CID 158558955
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
CID 174326517
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate (CID 59630670) is benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate is CC(C)(CC(=O)OCc1ccccc1)C(=O)NC[C@@H](N)C(C)(C)C.
What is the InChIKey of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate?
The InChIKey is ITSSPSLXMBVYNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-18(2,3)15(20)12-21-17(23)19(4,5)11-16(22)24-13-14-9-7-6-8-10-14/h6-10,15H,11-13,20H2,1-5H3,(H,21,23)/t15-/m1/s1.
What are the key properties of benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate?
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate has a molecular weight of 334.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 59630670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).