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

C18H27NO3 — CID 120688863

IUPAC2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)C(C)Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-5-18(6-2,17(21)22)12-19-16(20)14(4)11-15-9-7-13(3)8-10-15/h7-10,14H,5-6,11-12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyYONLFXOHSUHRPB-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.18
Rot. Bonds8

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

2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid (PubChem CID 120688863) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid
PubChem CID120688863
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)C(C)Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-5-18(6-2,17(21)22)12-19-16(20)14(4)11-15-9-7-13(3)8-10-15/h7-10,14H,5-6,11-12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyYONLFXOHSUHRPB-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
2-ethyl-2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]butanoic acid
CID 115429627
N-ethyl-2-methyl-3-phenylpropanamide
CID 58846627
2-ethyl-2-[[(4-propan-2-ylbenzoyl)amino]methyl]butanoic acid
CID 115429720
(2R)-N-ethyl-3-(4-fluorophenyl)-2-methylpropanamide
CID 143947459
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
CID 120686336
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-fluorophenyl)-2-methylpropanamide
CID 110302878
2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 144745057
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
2-cyclopropyl-2-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 120686696
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120687281

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid (CID 120688863) is 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)C(C)Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid?
The InChIKey is YONLFXOHSUHRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-18(6-2,17(21)22)12-19-16(20)14(4)11-15-9-7-13(3)8-10-15/h7-10,14H,5-6,11-12H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 120688863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).