3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid

C16H21NO3 — CID 119219119

IUPAC3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCC1CC1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-11(16(19)20)15(13-5-3-2-4-6-13)17-14(18)10-9-12-7-8-12/h2-6,11-12,15H,7-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyMTEOBNLEFXLAOR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.75
Rot. Bonds7

About 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid

3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid (PubChem CID 119219119) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
PubChem CID119219119
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCC1CC1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-11(16(19)20)15(13-5-3-2-4-6-13)17-14(18)10-9-12-7-8-12/h2-6,11-12,15H,7-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyMTEOBNLEFXLAOR-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 120522194
(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid
CID 125150461
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
3-(oxan-4-yl)-N-(1-phenylethyl)propanamide
CID 84578473
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218761
(2S)-2-phenyl-2-(3-piperidin-4-ylpropanoylamino)acetic acid
CID 103870984
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid (CID 119219119) is 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)CCC1CC1)c1ccccc1.
What is the InChIKey of 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
The InChIKey is MTEOBNLEFXLAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(16(19)20)15(13-5-3-2-4-6-13)17-14(18)10-9-12-7-8-12/h2-6,11-12,15H,7-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).