3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid

C16H24N2O5 — CID 122004022

IUPAC3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cccc(OC(C)CNC(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C16H24N2O5/c1-11(15(19)20)10-18(3)16(21)17-9-12(2)23-14-7-5-6-13(8-14)22-4/h5-8,11-12H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyLNMSMKZUUJJFIO-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.82
Rot. Bonds8

About 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122004022) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122004022
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cccc(OC(C)CNC(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C16H24N2O5/c1-11(15(19)20)10-18(3)16(21)17-9-12(2)23-14-7-5-6-13(8-14)22-4/h5-8,11-12H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyLNMSMKZUUJJFIO-UHFFFAOYSA-N
XLogP1.82
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl(2-phenoxypropylcarbamoyl)amino]propanoic acid
CID 122002162
2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid
CID 122004108
3-[[(3-methoxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105416
3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005019
1-cyclopropyl-3-[(2S)-2-(3-methoxyphenoxy)propyl]-1-methylurea
CID 95968582
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004907
2-hydroxy-3-[[(3-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 66165933
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
(2S)-2-amino-N-[2-(3-methoxyphenoxy)propyl]-3-phenylpropanamide
CID 119335528

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122004022) is 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid is COc1cccc(OC(C)CNC(=O)N(C)CC(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LNMSMKZUUJJFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-11(15(19)20)10-18(3)16(21)17-9-12(2)23-14-7-5-6-13(8-14)22-4/h5-8,11-12H,9-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 324.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122004022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).