2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid

C15H22N2O3 — CID 115428500

IUPAC2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1cccc(CN(C)C(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11-6-5-7-12(8-11)9-17(4)14(20)16-10-15(2,3)13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyRIFVQNBZVQUIIO-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.25
Rot. Bonds5

About 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid

2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 115428500) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
PubChem CID115428500
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1cccc(CN(C)C(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11-6-5-7-12(8-11)9-17(4)14(20)16-10-15(2,3)13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyRIFVQNBZVQUIIO-UHFFFAOYSA-N
XLogP2.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
2-methyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 62671339
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 81069552
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
3-methoxy-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 103158759
3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81066467
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid (CID 115428500) is 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid is Cc1cccc(CN(C)C(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is RIFVQNBZVQUIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-6-5-7-12(8-11)9-17(4)14(20)16-10-15(2,3)13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 115428500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).