3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid

C15H21NO4 — CID 43354070

IUPAC3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
SMILESCC(OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO4/c1-10(2)13(15(18)19)16-14(17)11(3)20-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySJUDCTLYIBDGPD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.82
Rot. Bonds7

About 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid

3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid (PubChem CID 43354070) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
PubChem CID43354070
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
SMILESCC(OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO4/c1-10(2)13(15(18)19)16-14(17)11(3)20-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySJUDCTLYIBDGPD-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
CID 132552080
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43357173
1-methyl-3-(2-phenylmethoxypropanoylamino)urea
CID 47383903
2-hydroxy-3-(2-phenylmethoxypropanoylamino)propanoic acid
CID 66166214
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid
CID 119193748
[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2S)-1-[[(2S)-3-methyl-1-[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoate
CID 45273076
N-(4-hydroxy-1-methoxybutan-2-yl)-2-phenylmethoxypropanamide
CID 103850827

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid (CID 43354070) is 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid is CC(OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid?
The InChIKey is SJUDCTLYIBDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)13(15(18)19)16-14(17)11(3)20-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid?
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid is sourced from PubChem (CID 43354070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).