3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid

C16H24N2O3 — CID 61411468

IUPAC3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccccc1CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-12(2)18(10-9-15(19)20)16(21)17(4)11-14-8-6-5-7-13(14)3/h5-8,12H,9-11H2,1-4H3,(H,19,20)
InChIKeyNDALPTZEQHHXMT-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.73
Rot. Bonds6

About 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid

3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 61411468) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID61411468
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccccc1CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-12(2)18(10-9-15(19)20)16(21)17(4)11-14-8-6-5-7-13(14)3/h5-8,12H,9-11H2,1-4H3,(H,19,20)
InChIKeyNDALPTZEQHHXMT-UHFFFAOYSA-N
XLogP2.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61424320
2-[butan-2-yl-[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]acetic acid
CID 61411470
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63065968
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61203602
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propylamino]acetic acid
CID 61412234
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid
CID 82045020
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
1,3-dimethyl-1-[(2-methylphenyl)methyl]urea
CID 23563161

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid (CID 61411468) is 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid is Cc1ccccc1CN(C)C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NDALPTZEQHHXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)18(10-9-15(19)20)16(21)17(4)11-14-8-6-5-7-13(14)3/h5-8,12H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61411468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).