4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid

C18H27NO4 — CID 120532197

IUPAC4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)C(C)CCCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-14(8-7-11-15-9-5-4-6-10-15)17(22)19-18(2,13-23-3)12-16(20)21/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZPLPYKPKWUIYPC-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.64
Rot. Bonds10

About 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid

4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid (PubChem CID 120532197) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid
PubChem CID120532197
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)C(C)CCCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-14(8-7-11-15-9-5-4-6-10-15)17(22)19-18(2,13-23-3)12-16(20)21/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZPLPYKPKWUIYPC-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-6-phenylhexan-2-one
CID 59396975
2-[1-[(2-methyl-5-phenylpentanoyl)amino]cyclobutyl]acetic acid
CID 120521927
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
(2R)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5-phenylpentanamide
CID 90025591
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
2-methoxy-2-methyl-6-phenylhexan-3-ol
CID 79197404
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-phenylpentanoic acid
CID 174469456
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid (CID 120532197) is 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid is COCC(C)(CC(=O)O)NC(=O)C(C)CCCc1ccccc1.
What is the InChIKey of 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid?
The InChIKey is ZPLPYKPKWUIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14(8-7-11-15-9-5-4-6-10-15)17(22)19-18(2,13-23-3)12-16(20)21/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid?
4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid is sourced from PubChem (CID 120532197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).