(2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid

C21H21NO4 — CID 119366387

IUPAC(2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CC12CCOc1ccccc12
InChIInChI=1S/C21H21NO4/c23-19(22-17(20(24)25)12-14-6-2-1-3-7-14)16-13-21(16)10-11-26-18-9-5-4-8-15(18)21/h1-9,16-17H,10-13H2,(H,22,23)(H,24,25)/t16?,17-,21?/m0/s1
InChIKeyLZANQCGUSYWXQW-BATSVXPKSA-N
MW351.40 g/mol
LogP2.54
Rot. Bonds5

About (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid

(2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid (PubChem CID 119366387) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid
PubChem CID119366387
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CC12CCOc1ccccc12
InChIInChI=1S/C21H21NO4/c23-19(22-17(20(24)25)12-14-6-2-1-3-7-14)16-13-21(16)10-11-26-18-9-5-4-8-15(18)21/h1-9,16-17H,10-13H2,(H,22,23)(H,24,25)/t16?,17-,21?/m0/s1
InChIKeyLZANQCGUSYWXQW-BATSVXPKSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
CID 120580722
(1'R,4S)-N-(2-methoxy-2-phenylethyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 127265809
(1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 124882689
(1'R,4S)-N-[4-(difluoromethoxy)-2-fluorophenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 126797479
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
(2R)-2-[(3-methyloxolane-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901954
(2S)-2-[(2-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 79750162
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-(3-methoxy-6-methyl-2-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 127395770
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 120882894
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid (CID 119366387) is (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CC12CCOc1ccccc12.
What is the InChIKey of (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
The InChIKey is LZANQCGUSYWXQW-BATSVXPKSA-N. The full InChI is InChI=1S/C21H21NO4/c23-19(22-17(20(24)25)12-14-6-2-1-3-7-14)16-13-21(16)10-11-26-18-9-5-4-8-15(18)21/h1-9,16-17H,10-13H2,(H,22,23)(H,24,25)/t16?,17-,21?/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
(2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonylamino)propanoic acid is sourced from PubChem (CID 119366387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).