3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid

C15H22N2O3 — CID 81069552

IUPAC3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1cccc(CN(C)C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11-5-4-6-13(7-11)10-17(3)15(20)16-9-12(2)8-14(18)19/h4-7,12H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyZUPFJCITORDXGR-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.25
Rot. Bonds6

About 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid

3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 81069552) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
PubChem CID81069552
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1cccc(CN(C)C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11-5-4-6-13(7-11)10-17(3)15(20)16-9-12(2)8-14(18)19/h4-7,12H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyZUPFJCITORDXGR-UHFFFAOYSA-N
XLogP2.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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-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-methyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 62671339
3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 115428500
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
5-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82687731
N,2-dimethyl-3-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
CID 79202080
N,2-dimethyl-3-(methylamino)-N-[(3-methylphenyl)methyl]propanamide;hydrochloride
CID 119717227
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762
3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186248

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid (CID 81069552) is 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid is Cc1cccc(CN(C)C(=O)NCC(C)CC(=O)O)c1.
What is the InChIKey of 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is ZUPFJCITORDXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-5-4-6-13(7-11)10-17(3)15(20)16-9-12(2)8-14(18)19/h4-7,12H,8-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 81069552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).