4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid

C18H27NO3 — CID 120688017

IUPAC4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
SMILESCc1ccc(CC(C)C(=O)NCC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3/c1-12(2)9-16(18(21)22)11-19-17(20)14(4)10-15-7-5-13(3)6-8-15/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZRNKLYVJVFOZML-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.04
Rot. Bonds8

About 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid

4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid (PubChem CID 120688017) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
PubChem CID120688017
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
SMILESCc1ccc(CC(C)C(=O)NCC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3/c1-12(2)9-16(18(21)22)11-19-17(20)14(4)10-15-7-5-13(3)6-8-15/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZRNKLYVJVFOZML-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid
CID 97070336
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 59926456
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 81110372
3-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propanamide
CID 48846361
2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid
CID 120688863
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-fluorophenyl)-2-methylpropanamide
CID 110302878
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid
CID 119253075
4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
CID 119253008
4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
CID 119252750
N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-methyl-3-(4-methylphenyl)propanamide
CID 139000342
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid (CID 120688017) is 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid is Cc1ccc(CC(C)C(=O)NCC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid?
The InChIKey is ZRNKLYVJVFOZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(2)9-16(18(21)22)11-19-17(20)14(4)10-15-7-5-13(3)6-8-15/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 120688017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).