3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid

C16H23NO4 — CID 65220479

IUPAC3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid
SMILESCCC(Oc1ccccc1)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-4-14(21-12-8-6-5-7-9-12)15(18)17-10-13(11(2)3)16(19)20/h5-9,11,13-14H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYCWBTPNKMRCJSQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.32
Rot. Bonds8

About 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid

3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid (PubChem CID 65220479) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid
PubChem CID65220479
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid
SMILESCCC(Oc1ccccc1)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-4-14(21-12-8-6-5-7-9-12)15(18)17-10-13(11(2)3)16(19)20/h5-9,11,13-14H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYCWBTPNKMRCJSQ-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-2-propan-2-ylbutyl)-2-phenoxybutanamide
CID 102914465
2-methyl-3-(2-phenoxybutanoylamino)propanoic acid
CID 62676386
N-[(2R)-2-hydroxypropyl]-2-phenoxybutanamide
CID 83031492
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2S)-2-phenoxy-N-[(2R)-2-[[(2R)-2-phenoxybutanoyl]amino]propyl]butanamide
CID 40579725
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
methyl 2-(2-phenoxybutanoylamino)acetate
CID 4239659
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
(2R)-N-[(2S)-2-ethylhexyl]-2-phenoxybutanamide
CID 2165377
N-(2-methoxyethyl)-2-phenoxybutanamide
CID 2932914

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid (CID 65220479) is 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid is CCC(Oc1ccccc1)C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid?
The InChIKey is YCWBTPNKMRCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-14(21-12-8-6-5-7-9-12)15(18)17-10-13(11(2)3)16(19)20/h5-9,11,13-14H,4,10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid?
3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-phenoxybutanoylamino)methyl]butanoic acid is sourced from PubChem (CID 65220479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).