3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid

C21H26N2O4 — CID 122000527

IUPAC3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid
SMILESCc1cccc(COc2ccc(C(C)NC(=O)N(C)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H26N2O4/c1-15-5-4-6-17(13-15)14-27-19-9-7-18(8-10-19)16(2)22-21(26)23(3)12-11-20(24)25/h4-10,13,16H,11-12,14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySCQFBHPNPPMDHA-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.75
Rot. Bonds8

About 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid

3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid (PubChem CID 122000527) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid
PubChem CID122000527
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid
SMILESCc1cccc(COc2ccc(C(C)NC(=O)N(C)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H26N2O4/c1-15-5-4-6-17(13-15)14-27-19-9-7-18(8-10-19)16(2)22-21(26)23(3)12-11-20(24)25/h4-10,13,16H,11-12,14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySCQFBHPNPPMDHA-UHFFFAOYSA-N
XLogP3.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]propanamide
CID 119317869
3-amino-N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]butanamide
CID 119773812
3-[methyl-[2-[3-[(3-methylphenyl)methoxy]phenyl]acetyl]amino]propanoic acid
CID 119362771
1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000526
N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119773817
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
1-methoxy-1-methyl-3-[4-[(3-methylphenyl)methoxy]phenyl]urea
CID 12893509
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
1-(2,2-difluoroethyl)-1-methyl-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 71879259
1-(2,2-difluoroethyl)-1-methyl-3-[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 97020773
3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122004708
3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
CID 122017744

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid (CID 122000527) is 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid is Cc1cccc(COc2ccc(C(C)NC(=O)N(C)CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid?
The InChIKey is SCQFBHPNPPMDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15-5-4-6-17(13-15)14-27-19-9-7-18(8-10-19)16(2)22-21(26)23(3)12-11-20(24)25/h4-10,13,16H,11-12,14H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid?
3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122000527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).