2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid

C21H21NO3 — CID 146136997

IUPAC2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)C1C2Cc3ccccc3C21
InChIInChI=1S/C21H21NO3/c23-18(24)13-22(11-10-14-6-2-1-3-7-14)21(25)20-17-12-15-8-4-5-9-16(15)19(17)20/h1-9,17,19-20H,10-13H2,(H,23,24)
InChIKeyYSABWTQXEJCNJB-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.73
Rot. Bonds6

About 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid

2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid (PubChem CID 146136997) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid
PubChem CID146136997
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)C1C2Cc3ccccc3C21
InChIInChI=1S/C21H21NO3/c23-18(24)13-22(11-10-14-6-2-1-3-7-14)21(25)20-17-12-15-8-4-5-9-16(15)19(17)20/h1-9,17,19-20H,10-13H2,(H,23,24)
InChIKeyYSABWTQXEJCNJB-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,3-dihydro-1H-indene-1-carbonyl(2-phenylethyl)amino]acetic acid
CID 119347606
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-[acetyl(2-phenylethyl)amino]acetamide
CID 97103340
2-[cyclobutanecarbonyl(2-phenylethyl)amino]acetic acid
CID 119347597
2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid
CID 164641554
3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]propanoic acid
CID 146136994
2-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]acetic acid
CID 136556334
2-[(1-acetylpiperidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 119347235
tert-butyl (1S,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004961
tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004965
2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 120690016
2-[[2-(oxan-4-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347295
2-[[2-(cyclopropylmethoxy)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347195

Frequently Asked Questions

What is the IUPAC name of 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid (CID 146136997) is 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)C1C2Cc3ccccc3C21.
What is the InChIKey of 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid?
The InChIKey is YSABWTQXEJCNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-18(24)13-22(11-10-14-6-2-1-3-7-14)21(25)20-17-12-15-8-4-5-9-16(15)19(17)20/h1-9,17,19-20H,10-13H2,(H,23,24).
What are the key properties of 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid?
2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 146136997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).