benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate

C23H36N2O4 — CID 56982290

IUPACbenzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate
SMILESCC(C)C[C@H](CC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36N2O4/c1-16(2)13-18(22(28)29-15-17-11-9-8-10-12-17)14-19(26)24-20(23(3,4)5)21(27)25(6)7/h8-12,16,18,20H,13-15H2,1-7H3,(H,24,26)/t18-,20-/m1/s1
InChIKeyAAKHEDKHNXFPPV-UYAOXDASSA-N
MW404.55 g/mol
LogP3.40
Rot. Bonds9

About benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate

benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate (PubChem CID 56982290) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate
PubChem CID56982290
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namebenzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate
SMILESCC(C)C[C@H](CC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36N2O4/c1-16(2)13-18(22(28)29-15-17-11-9-8-10-12-17)14-19(26)24-20(23(3,4)5)21(27)25(6)7/h8-12,16,18,20H,13-15H2,1-7H3,(H,24,26)/t18-,20-/m1/s1
InChIKeyAAKHEDKHNXFPPV-UYAOXDASSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate with MolForge

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Related Compounds

(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate
CID 54439717
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
CID 101132423
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
CID 10497026
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 46193688
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate?
The IUPAC name of benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate (CID 56982290) is benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate.
What is the SMILES notation for benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate?
The canonical SMILES for benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate is CC(C)C[C@H](CC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate?
The InChIKey is AAKHEDKHNXFPPV-UYAOXDASSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-16(2)13-18(22(28)29-15-17-11-9-8-10-12-17)14-19(26)24-20(23(3,4)5)21(27)25(6)7/h8-12,16,18,20H,13-15H2,1-7H3,(H,24,26)/t18-,20-/m1/s1.
What are the key properties of benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate?
benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate has a molecular weight of 404.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methylpentanoate is sourced from PubChem (CID 56982290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).