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

C17H25NO4 — CID 119252750

IUPAC4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)C(C)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(2)9-15(17(20)21)10-18-16(19)13(3)22-11-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZWAMCNXATIHRFG-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.45
Rot. Bonds9

About 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid

4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid (PubChem CID 119252750) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
PubChem CID119252750
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)C(C)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(2)9-15(17(20)21)10-18-16(19)13(3)22-11-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZWAMCNXATIHRFG-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.45
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)pentanoic acid
CID 43353337
3-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
CID 81064919
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
CID 119253008
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 97234377
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
N-[2-(methanesulfonamido)ethyl]-2-phenylmethoxypropanamide
CID 47028889
N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-phenylmethoxypropanamide
CID 86823532
1-methyl-3-(2-phenylmethoxypropanoylamino)urea
CID 47383903
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylmethoxypropanamide
CID 39943771
(2S)-2-phenylmethoxy-N-(2-thiophen-3-ylethyl)propanamide
CID 94023398

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid (CID 119252750) is 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid is CC(C)CC(CNC(=O)C(C)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
The InChIKey is ZWAMCNXATIHRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)9-15(17(20)21)10-18-16(19)13(3)22-11-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid?
4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 119252750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).