3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid

C16H23NO4 — CID 81064919

IUPAC3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C(C)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-3-13(9-15(18)19)10-17-16(20)12(2)21-11-14-7-5-4-6-8-14/h4-8,12-13H,3,9-11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXFJHLXXGBCBCEE-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.21
Rot. Bonds9

About 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid

3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid (PubChem CID 81064919) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
PubChem CID81064919
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C(C)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-3-13(9-15(18)19)10-17-16(20)12(2)21-11-14-7-5-4-6-8-14/h4-8,12-13H,3,9-11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXFJHLXXGBCBCEE-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-(2-phenylmethoxypropanoylamino)propanoic acid
CID 66166214
4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
CID 119252750
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid
CID 103870660
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
N-[2-(methanesulfonamido)ethyl]-2-phenylmethoxypropanamide
CID 47028889
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
CID 113419980
N-[(1-hydroxycyclohexyl)methyl]-2-phenylmethoxypropanamide
CID 64868042
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43357173

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid (CID 81064919) is 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid is CCC(CNC(=O)C(C)OCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
The InChIKey is XFJHLXXGBCBCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-13(9-15(18)19)10-17-16(20)12(2)21-11-14-7-5-4-6-8-14/h4-8,12-13H,3,9-11H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81064919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).