benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate

C18H27N3O4 — CID 70143300

IUPACbenzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCNC(=O)C(NC(=O)C(N)CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-18(2,3)15(17(24)20-4)21-16(23)13(19)10-14(22)25-11-12-8-6-5-7-9-12/h5-9,13,15H,10-11,19H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyZJCOCRVBJKBPQK-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.72
Rot. Bonds7

About benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate

benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 70143300) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID70143300
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namebenzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCNC(=O)C(NC(=O)C(N)CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-18(2,3)15(17(24)20-4)21-16(23)13(19)10-14(22)25-11-12-8-6-5-7-9-12/h5-9,13,15H,10-11,19H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyZJCOCRVBJKBPQK-UHFFFAOYSA-N
XLogP0.72
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714590
benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
CID 88908893
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714509
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate (CID 70143300) is benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate is CNC(=O)C(NC(=O)C(N)CC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is ZJCOCRVBJKBPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)15(17(24)20-4)21-16(23)13(19)10-14(22)25-11-12-8-6-5-7-9-12/h5-9,13,15H,10-11,19H2,1-4H3,(H,20,24)(H,21,23).
What are the key properties of benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 349.43 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 70143300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).