3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid

C16H24N2O3 — CID 81066467

IUPAC3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)Cc1cccc(C)c1)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-13(9-15(19)20)10-17-16(21)18(3)11-14-7-5-6-12(2)8-14/h5-8,13H,4,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeySIXQFNASLPFVFH-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.64
Rot. Bonds7

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

3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid (PubChem CID 81066467) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
PubChem CID81066467
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)Cc1cccc(C)c1)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-13(9-15(19)20)10-17-16(21)18(3)11-14-7-5-6-12(2)8-14/h5-8,13H,4,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeySIXQFNASLPFVFH-UHFFFAOYSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 81069552
3-methoxy-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 103158759
2-methyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 62671339
3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069024
3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81066136
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
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 62855223
2-(hydroxymethyl)-N-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 115186654

Frequently Asked Questions

What is the IUPAC name of 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid (CID 81066467) is 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(C)Cc1cccc(C)c1)CC(=O)O.
What is the InChIKey of 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is SIXQFNASLPFVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-13(9-15(19)20)10-17-16(21)18(3)11-14-7-5-6-12(2)8-14/h5-8,13H,4,9-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid?
3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81066467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).