[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

C19H28N2O6 — CID 8734274

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C19H28N2O6/c1-12(17(23)20-18(24)21-19(2,3)4)27-16(22)10-8-13-7-9-14(25-5)15(11-13)26-6/h7,9,11-12H,8,10H2,1-6H3,(H2,20,21,23,24)/t12-/m0/s1
InChIKeyRWMSAIARLIWCKE-LBPRGKRZSA-N
MW380.44 g/mol
LogP2.19
Rot. Bonds7

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 8734274) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID8734274
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C19H28N2O6/c1-12(17(23)20-18(24)21-19(2,3)4)27-16(22)10-8-13-7-9-14(25-5)15(11-13)26-6/h7,9,11-12H,8,10H2,1-6H3,(H2,20,21,23,24)/t12-/m0/s1
InChIKeyRWMSAIARLIWCKE-LBPRGKRZSA-N
XLogP2.19
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734143
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309290
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738345
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
CID 8506828
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 46621802
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423168
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325289
N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
CID 47075828
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885836
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (CID 8734274) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is RWMSAIARLIWCKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-12(17(23)20-18(24)21-19(2,3)4)27-16(22)10-8-13-7-9-14(25-5)15(11-13)26-6/h7,9,11-12H,8,10H2,1-6H3,(H2,20,21,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 380.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 8734274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).