(2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid

C19H25NO4 — CID 119942718

IUPAC(2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(CC2(C(=O)N[C@@H](C)C(=O)O)CC3CCC2C3)c1
InChIInChI=1S/C19H25NO4/c1-12(17(21)22)20-18(23)19(11-14-6-7-15(19)8-14)10-13-4-3-5-16(9-13)24-2/h3-5,9,12,14-15H,6-8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t12-,14?,15?,19?/m0/s1
InChIKeyKPTZUETUQRYSNX-BGKUVQOXSA-N
MW331.41 g/mol
LogP2.63
Rot. Bonds6

About (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid

(2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid (PubChem CID 119942718) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid
PubChem CID119942718
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(CC2(C(=O)N[C@@H](C)C(=O)O)CC3CCC2C3)c1
InChIInChI=1S/C19H25NO4/c1-12(17(21)22)20-18(23)19(11-14-6-7-15(19)8-14)10-13-4-3-5-16(9-13)24-2/h3-5,9,12,14-15H,6-8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t12-,14?,15?,19?/m0/s1
InChIKeyKPTZUETUQRYSNX-BGKUVQOXSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119498452
[(1S,2S,4S)-2-[(3-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-morpholin-4-ylmethanone
CID 98790903
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanone;hydrochloride
CID 120814897
(3-aminopiperidin-1-yl)-[2-[(3-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanone;hydrochloride
CID 119380637
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
2-benzyl-N-[1-(1,2,4-oxadiazol-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 132971237
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
2-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]propanoic acid
CID 119225858
2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 104792789
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98791951
(2R)-2-[[2-(3-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7722413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid (CID 119942718) is (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid is COc1cccc(CC2(C(=O)N[C@@H](C)C(=O)O)CC3CCC2C3)c1.
What is the InChIKey of (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid?
The InChIKey is KPTZUETUQRYSNX-BGKUVQOXSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(17(21)22)20-18(23)19(11-14-6-7-15(19)8-14)10-13-4-3-5-16(9-13)24-2/h3-5,9,12,14-15H,6-8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t12-,14?,15?,19?/m0/s1.
What are the key properties of (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid?
(2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119942718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).