[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate

C19H28N2O7 — CID 8884523

IUPAC[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)OCC(=O)NC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C19H28N2O7/c1-11(18(24)28-10-15(22)21-19(2,3)4)20-17(23)12-8-13(25-5)16(27-7)14(9-12)26-6/h8-9,11H,10H2,1-7H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyVCLBXVTUYWTKCN-NSHDSACASA-N
MW396.44 g/mol
LogP1.29
Rot. Bonds8

About [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate

[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate (PubChem CID 8884523) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
PubChem CID8884523
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)OCC(=O)NC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C19H28N2O7/c1-11(18(24)28-10-15(22)21-19(2,3)4)20-17(23)12-8-13(25-5)16(27-7)14(9-12)26-6/h8-9,11H,10H2,1-7H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyVCLBXVTUYWTKCN-NSHDSACASA-N
XLogP1.29
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate with MolForge

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 42899408
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899329
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899328
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885264
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 110280309
N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
CID 114307867
N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
CID 62090267
(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate (CID 8884523) is [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate is COc1cc(C(=O)N[C@@H](C)C(=O)OCC(=O)NC(C)(C)C)cc(OC)c1OC.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
The InChIKey is VCLBXVTUYWTKCN-NSHDSACASA-N. The full InChI is InChI=1S/C19H28N2O7/c1-11(18(24)28-10-15(22)21-19(2,3)4)20-17(23)12-8-13(25-5)16(27-7)14(9-12)26-6/h8-9,11H,10H2,1-7H3,(H,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate?
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate has a molecular weight of 396.44 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 8884523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).