3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate

C23H29NO6 — CID 40551436

IUPAC3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)N[C@H](C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H29NO6/c1-15(2)11-12-30-23(26)20(16-9-7-6-8-10-16)24-22(25)17-13-18(27-3)21(29-5)19(14-17)28-4/h6-10,13-15,20H,11-12H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyHCYOVKGEOKOZHQ-FQEVSTJZSA-N
MW415.49 g/mol
LogP3.77
Rot. Bonds10

About 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate

3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate (PubChem CID 40551436) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate
PubChem CID40551436
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)N[C@H](C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H29NO6/c1-15(2)11-12-30-23(26)20(16-9-7-6-8-10-16)24-22(25)17-13-18(27-3)21(29-5)19(14-17)28-4/h6-10,13-15,20H,11-12H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyHCYOVKGEOKOZHQ-FQEVSTJZSA-N
XLogP3.77
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate
CID 40566071
3,4,5-trimethoxy-N-(3-phenylbutyl)benzamide
CID 110357561
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
N-[benzamido-[4-methoxy-3-(3-methylbutoxy)phenyl]methyl]benzamide
CID 18890095
3-methylbutyl 2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetate
CID 74329592
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
3,4,5-trimethoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647148
3,4,5-trimethoxy-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647149
N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
CID 17339516
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The IUPAC name of 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate (CID 40551436) is 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate.
What is the SMILES notation for 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The canonical SMILES for 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate is COc1cc(C(=O)N[C@H](C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The InChIKey is HCYOVKGEOKOZHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29NO6/c1-15(2)11-12-30-23(26)20(16-9-7-6-8-10-16)24-22(25)17-13-18(27-3)21(29-5)19(14-17)28-4/h6-10,13-15,20H,11-12H2,1-5H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate has a molecular weight of 415.49 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 40551436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).