3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H26N2O5 — CID 122008787

IUPAC3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(OC)C(C)NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-11(16(20)21)10-19(3)17(22)18-12(2)15(24-5)13-6-8-14(23-4)9-7-13/h6-9,11-12,15H,10H2,1-5H3,(H,18,22)(H,20,21)
InChIKeyIJPMTDQAXIZANR-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.13
Rot. Bonds8

About 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122008787) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122008787
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(OC)C(C)NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-11(16(20)21)10-19(3)17(22)18-12(2)15(24-5)13-6-8-14(23-4)9-7-13/h6-9,11-12,15H,10H2,1-5H3,(H,18,22)(H,20,21)
InChIKeyIJPMTDQAXIZANR-UHFFFAOYSA-N
XLogP2.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008933
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000754
3-[2-(4-methoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228886
3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005019
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004022
3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004907
3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004565
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008969

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122008787) is 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid is COc1ccc(C(OC)C(C)NC(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is IJPMTDQAXIZANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-11(16(20)21)10-19(3)17(22)18-12(2)15(24-5)13-6-8-14(23-4)9-7-13/h6-9,11-12,15H,10H2,1-5H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 338.40 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122008787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).