2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid

C22H25NO4 — CID 118985810

IUPAC2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCC1(C)CCc2cc(CC(=O)NC(Cc3ccccc3)C(=O)O)ccc2O1
InChIInChI=1S/C22H25NO4/c1-22(2)11-10-17-12-16(8-9-19(17)27-22)14-20(24)23-18(21(25)26)13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGDFUWOLSIAGNHX-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.14
Rot. Bonds6

About 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid

2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 118985810) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID118985810
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCC1(C)CCc2cc(CC(=O)NC(Cc3ccccc3)C(=O)O)ccc2O1
InChIInChI=1S/C22H25NO4/c1-22(2)11-10-17-12-16(8-9-19(17)27-22)14-20(24)23-18(21(25)26)13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGDFUWOLSIAGNHX-UHFFFAOYSA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 124862513
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
6-benzyl-2,2-dimethyl-3,4-dihydrochromene
CID 16729493
(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 162674033
2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
CID 119233576
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)benzamide
CID 139221686
2-[[2-(2,2-dichloro-1-methylcyclopropyl)acetyl]amino]-3-phenylpropanoic acid
CID 166299573
2-[[2-[4-(ethylsulfamoyl)phenyl]acetyl]amino]-3-phenylpropanoic acid
CID 120512118
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
sodium cis-(1S,2R)-2-[[(2R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 166287659
(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid
CID 91090648

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid (CID 118985810) is 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid is CC1(C)CCc2cc(CC(=O)NC(Cc3ccccc3)C(=O)O)ccc2O1.
What is the InChIKey of 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is GDFUWOLSIAGNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2)11-10-17-12-16(8-9-19(17)27-22)14-20(24)23-18(21(25)26)13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118985810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).