3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid

C19H22N2O3 — CID 122000215

IUPAC3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
SMILESCc1cccc(-c2cccc(CNC(=O)N(C)CCC(=O)O)c2)c1
InChIInChI=1S/C19H22N2O3/c1-14-5-3-7-16(11-14)17-8-4-6-15(12-17)13-20-19(24)21(2)10-9-18(22)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeySIJSNWWAFICXAS-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.28
Rot. Bonds6

About 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid

3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid (PubChem CID 122000215) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
PubChem CID122000215
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
SMILESCc1cccc(-c2cccc(CNC(=O)N(C)CCC(=O)O)c2)c1
InChIInChI=1S/C19H22N2O3/c1-14-5-3-7-16(11-14)17-8-4-6-15(12-17)13-20-19(24)21(2)10-9-18(22)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeySIJSNWWAFICXAS-UHFFFAOYSA-N
XLogP3.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122011600
3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911397
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
2-(carbamoylamino)-N-[[3-(3-methylphenyl)phenyl]methyl]acetamide
CID 71880205
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
CID 54910960

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid (CID 122000215) is 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid is Cc1cccc(-c2cccc(CNC(=O)N(C)CCC(=O)O)c2)c1.
What is the InChIKey of 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid?
The InChIKey is SIJSNWWAFICXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-5-3-7-16(11-14)17-8-4-6-15(12-17)13-20-19(24)21(2)10-9-18(22)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid?
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122000215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).