4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid

C17H25NO3 — CID 107473898

IUPAC4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid
SMILESCc1cccc(CC(=O)NCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-6-5-7-13(8-12)9-15(19)18-11-14(16(20)21)10-17(2,3)4/h5-8,14H,9-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyATOQLBMVRTWWLF-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.79
Rot. Bonds6

About 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid

4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid (PubChem CID 107473898) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid
PubChem CID107473898
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid
SMILESCc1cccc(CC(=O)NCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-6-5-7-13(8-12)9-15(19)18-11-14(16(20)21)10-17(2,3)4/h5-8,14H,9-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyATOQLBMVRTWWLF-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107474342
4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107473750
N-(2-bromopropyl)-2-(3-methylphenyl)acetamide
CID 114308603
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[[2-(2-chlorophenyl)acetyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107473834
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
N-[(2R)-2-methyl-3-(methylamino)propyl]-2-(3-methylphenyl)acetamide
CID 99646919
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-(3-methylphenyl)acetamide
CID 41453338
(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 107834540

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid (CID 107473898) is 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid is Cc1cccc(CC(=O)NCC(CC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is ATOQLBMVRTWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-6-5-7-13(8-12)9-15(19)18-11-14(16(20)21)10-17(2,3)4/h5-8,14H,9-11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid?
4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 107473898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).