tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate

C17H26N2O5 — CID 95302636

IUPACtert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
SMILESCOc1ccc(CNC(=O)N[C@H](C)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C17H26N2O5/c1-11(15(20)24-17(2,3)4)19-16(21)18-10-12-7-8-13(22-5)14(9-12)23-6/h7-9,11H,10H2,1-6H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyKQPKEWUQYPAKPE-LLVKDONJSA-N
MW338.40 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate

tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate (PubChem CID 95302636) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
PubChem CID95302636
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
SMILESCOc1ccc(CNC(=O)N[C@H](C)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C17H26N2O5/c1-11(15(20)24-17(2,3)4)19-16(21)18-10-12-7-8-13(22-5)14(9-12)23-6/h7-9,11H,10H2,1-6H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyKQPKEWUQYPAKPE-LLVKDONJSA-N
XLogP2.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
CID 47075828
1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 60541277
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-1-hydroxy-2-methylbutan-2-yl]urea
CID 95772333
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate (CID 95302636) is tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate is COc1ccc(CNC(=O)N[C@H](C)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate?
The InChIKey is KQPKEWUQYPAKPE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-11(15(20)24-17(2,3)4)19-16(21)18-10-12-7-8-13(22-5)14(9-12)23-6/h7-9,11H,10H2,1-6H3,(H2,18,19,21)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate?
tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate has a molecular weight of 338.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 95302636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).