2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid

C18H27NO4 — CID 119219105

IUPAC2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid
SMILESCC(C)CCOC(C)C(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C18H27NO4/c1-12(2)10-11-23-14(4)17(20)19-16(13(3)18(21)22)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyXNPLODAFCDPKMY-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.02
Rot. Bonds9

About 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid

2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid (PubChem CID 119219105) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid
PubChem CID119219105
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid
SMILESCC(C)CCOC(C)C(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C18H27NO4/c1-12(2)10-11-23-14(4)17(20)19-16(13(3)18(21)22)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyXNPLODAFCDPKMY-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-ethoxyethoxy)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219180
2-methyl-3-phenyl-3-(2-phenylpropanoylamino)propanoic acid
CID 120686881
2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119218636
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
N-ethyl-3-methyl-2-(3-methylbutoxy)-1-phenylbutan-1-amine
CID 63473474
3-[[2-(2-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75513395
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3-methylbutoxy)propanamide
CID 110931236
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid (CID 119219105) is 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid is CC(C)CCOC(C)C(=O)NC(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is XNPLODAFCDPKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)10-11-23-14(4)17(20)19-16(13(3)18(21)22)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid?
2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119219105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).